(2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid

C207H315N49O84S2 — CID 140596399

IUPAC(2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C1=N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CON3CCC[C@H]3C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNCOCOCCOCCNC(=O)COCCOCC/N=C/OCNCOCNCOC/N=C/O[C@H](CCCCNCO[C@H](CCCCNCOCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCOCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)/N=C\O[C@H](CCCC/N=C\OCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)/N=C\OC/N=C\OCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(N)=O)CC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCOC2=N3)CCCO1
InChIInChI=1S/C207H315N49O84S2/c1-131-190(302)233-148(40-42-170(265)266)193(305)237-153(109-257)197(309)242-162(85-137-89-222-144-31-12-9-28-141(137)144)243-201(313)188(132(2)258)200(312)236-150(82-134-24-5-4-6-25-134)195(307)238-154(112-341-342-113-155(203-241-146(191(303)229-131)33-22-71-336-203)239-192(304)147-34-23-70-335-202(240-147)149(39-41-161(208)260)234-196(308)151(230-133(3)259)83-135-87-220-142-29-10-7-26-139(135)142)198(310)235-152(84-136-88-221-143-30-11-8-27-140(136)143)194(306)231-138(86-171(267)268)110-340-256-53-21-35-156(256)199(311)225-91-164(262)223-90-163(261)224-92-165(263)232-145(189(209)301)32-13-17-47-212-117-334-130-329-81-79-323-77-52-219-166(264)111-324-80-78-322-76-51-214-116-330-119-216-120-331-121-217-122-332-124-218-126-338-169(38-16-20-50-213-125-337-167(226-127-328-75-46-160(207(320)321)255(68-60-250(105-184(293)294)106-185(295)296)69-61-251(107-186(297)298)108-187(299)300)36-14-18-48-210-114-325-72-43-157(204(314)315)252(62-54-244(93-172(269)270)94-173(271)272)63-55-245(95-174(273)274)96-175(275)276)228-129-339-168(37-15-19-49-211-115-326-73-44-158(205(316)317)253(64-56-246(97-176(277)278)98-177(279)280)65-57-247(99-178(281)282)100-179(283)284)227-128-333-123-215-118-327-74-45-159(206(318)319)254(66-58-248(101-180(285)286)102-181(287)288)67-59-249(103-182(289)290)104-183(291)292/h4-12,24-31,87-89,115-116,118,126,128-129,131-132,138,145-160,162,167-169,188,210,212-213,216-217,220-222,226,257-258H,13-23,32-86,90-114,117,119-125,127,130H2,1-3H3,(H2,208,260)(H2,209,301)(H,219,264)(H,223,262)(H,224,261)(H,225,311)(H,229,303)(H,230,259)(H,231,306)(H,232,263)(H,233,302)(H,234,308)(H,235,310)(H,236,312)(H,237,305)(H,238,307)(H,239,304)(H,242,309)(H,243,313)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,314,315)(H,316,317)(H,318,319)(H,320,321)/b211-115-,214-116+,215-118-,218-126+,227-128-,228-129-/t131-,132?,138-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,162+,167+,168+,169+,188-/m0/s1
InChIKeyFALQITDKEDYJII-UVBSSWEJSA-N
MW4898.19 g/mol
LogP-13.66
Rot. Bonds184

About (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid

(2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid (PubChem CID 140596399) has the molecular formula C207H315N49O84S2 and a molecular weight of 4898.19 g/mol. Its IUPAC name is (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid
PubChem CID140596399
Molecular FormulaC207H315N49O84S2
Molecular Weight4898.19 g/mol
Exact Mass4895.13
IUPAC Name(2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C1=N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CON3CCC[C@H]3C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNCOCOCCOCCNC(=O)COCCOCC/N=C/OCNCOCNCOC/N=C/O[C@H](CCCCNCO[C@H](CCCCNCOCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCOCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)/N=C\O[C@H](CCCC/N=C\OCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)/N=C\OC/N=C\OCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(N)=O)CC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCOC2=N3)CCCO1
InChIInChI=1S/C207H315N49O84S2/c1-131-190(302)233-148(40-42-170(265)266)193(305)237-153(109-257)197(309)242-162(85-137-89-222-144-31-12-9-28-141(137)144)243-201(313)188(132(2)258)200(312)236-150(82-134-24-5-4-6-25-134)195(307)238-154(112-341-342-113-155(203-241-146(191(303)229-131)33-22-71-336-203)239-192(304)147-34-23-70-335-202(240-147)149(39-41-161(208)260)234-196(308)151(230-133(3)259)83-135-87-220-142-29-10-7-26-139(135)142)198(310)235-152(84-136-88-221-143-30-11-8-27-140(136)143)194(306)231-138(86-171(267)268)110-340-256-53-21-35-156(256)199(311)225-91-164(262)223-90-163(261)224-92-165(263)232-145(189(209)301)32-13-17-47-212-117-334-130-329-81-79-323-77-52-219-166(264)111-324-80-78-322-76-51-214-116-330-119-216-120-331-121-217-122-332-124-218-126-338-169(38-16-20-50-213-125-337-167(226-127-328-75-46-160(207(320)321)255(68-60-250(105-184(293)294)106-185(295)296)69-61-251(107-186(297)298)108-187(299)300)36-14-18-48-210-114-325-72-43-157(204(314)315)252(62-54-244(93-172(269)270)94-173(271)272)63-55-245(95-174(273)274)96-175(275)276)228-129-339-168(37-15-19-49-211-115-326-73-44-158(205(316)317)253(64-56-246(97-176(277)278)98-177(279)280)65-57-247(99-178(281)282)100-179(283)284)227-128-333-123-215-118-327-74-45-159(206(318)319)254(66-58-248(101-180(285)286)102-181(287)288)67-59-249(103-182(289)290)104-183(291)292/h4-12,24-31,87-89,115-116,118,126,128-129,131-132,138,145-160,162,167-169,188,210,212-213,216-217,220-222,226,257-258H,13-23,32-86,90-114,117,119-125,127,130H2,1-3H3,(H2,208,260)(H2,209,301)(H,219,264)(H,223,262)(H,224,261)(H,225,311)(H,229,303)(H,230,259)(H,231,306)(H,232,263)(H,233,302)(H,234,308)(H,235,310)(H,236,312)(H,237,305)(H,238,307)(H,239,304)(H,242,309)(H,243,313)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,314,315)(H,316,317)(H,318,319)(H,320,321)/b211-115-,214-116+,215-118-,218-126+,227-128-,228-129-/t131-,132?,138-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,162+,167+,168+,169+,188-/m0/s1
InChIKeyFALQITDKEDYJII-UVBSSWEJSA-N
XLogP-13.66
TPSA1877.86 Ų
H-Bond Donors52
H-Bond Acceptors91
Rotatable Bonds184
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004898.19
LogP ≤ 5-13.66
H-Bond Donors ≤ 552
H-Bond Acceptors ≤ 1091

Analyze (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid with MolForge

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Related Compounds

disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate
CID 59439877
trisodium;(3S)-4-[(2S)-2-[[2-[[2-[[2-[[(2R)-6-[2-[2-[[2-[2-[2-[[5-[2-[(5aR,9aR)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylimino]-1,5-dihydroxypentylidene]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxymethoxymethylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxy-3-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoate
CID 59439880
sodium;2-[(5aS,9aS)-3-[2-[4-[[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxy]butanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+);propane
CID 162190750
trisodium;(3S)-3-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[2-[[(5R)-5-[6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-6-methyl-1,4-diazepan-1-yl]-5-carboxypentyl]iminomethoxy]ethoxymethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate;gadolinium;propane
CID 158793302
sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)
CID 162107399
sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+);propane
CID 158066911
disodium;(3S)-3-[[(2S)-2-[[(1R,4R,7R,10R,13R,16R,19R,22R,27R)-27-[[(4R)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]oxybutanoate
CID 140552659
(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 159363347
disodium;3-[(2R,7R,10R,13S,16R,19R,22R,25R,28R)-7-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[2-[[2-[[(2S)-6-[[4-[2-[(5aS)-3-[bis(carboxylatomethyl)amino]-1,5-bis(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-3-yl]ethylamino]-4-oxobutoxy]methylideneamino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-benzyl-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-2,25-dimethyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontan-22-yl]propanoate
CID 59439914
(3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 59439888
3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 160960844
(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,20S)-20-acetamido-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,21-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclohenicosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid
CID 159552523

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid (CID 140596399) is (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C1=N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CON3CCC[C@H]3C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNCOCOCCOCCNC(=O)COCCOCC/N=C/OCNCOCNCOC/N=C/O[C@H](CCCCNCO[C@H](CCCCNCOCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCOCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)/N=C\O[C@H](CCCC/N=C\OCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)/N=C\OC/N=C\OCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(N)=O)CC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCOC2=N3)CCCO1.
What is the InChIKey of (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid?
The InChIKey is FALQITDKEDYJII-UVBSSWEJSA-N. The full InChI is InChI=1S/C207H315N49O84S2/c1-131-190(302)233-148(40-42-170(265)266)193(305)237-153(109-257)197(309)242-162(85-137-89-222-144-31-12-9-28-141(137)144)243-201(313)188(132(2)258)200(312)236-150(82-134-24-5-4-6-25-134)195(307)238-154(112-341-342-113-155(203-241-146(191(303)229-131)33-22-71-336-203)239-192(304)147-34-23-70-335-202(240-147)149(39-41-161(208)260)234-196(308)151(230-133(3)259)83-135-87-220-142-29-10-7-26-139(135)142)198(310)235-152(84-136-88-221-143-30-11-8-27-140(136)143)194(306)231-138(86-171(267)268)110-340-256-53-21-35-156(256)199(311)225-91-164(262)223-90-163(261)224-92-165(263)232-145(189(209)301)32-13-17-47-212-117-334-130-329-81-79-323-77-52-219-166(264)111-324-80-78-322-76-51-214-116-330-119-216-120-331-121-217-122-332-124-218-126-338-169(38-16-20-50-213-125-337-167(226-127-328-75-46-160(207(320)321)255(68-60-250(105-184(293)294)106-185(295)296)69-61-251(107-186(297)298)108-187(299)300)36-14-18-48-210-114-325-72-43-157(204(314)315)252(62-54-244(93-172(269)270)94-173(271)272)63-55-245(95-174(273)274)96-175(275)276)228-129-339-168(37-15-19-49-211-115-326-73-44-158(205(316)317)253(64-56-246(97-176(277)278)98-177(279)280)65-57-247(99-178(281)282)100-179(283)284)227-128-333-123-215-118-327-74-45-159(206(318)319)254(66-58-248(101-180(285)286)102-181(287)288)67-59-249(103-182(289)290)104-183(291)292/h4-12,24-31,87-89,115-116,118,126,128-129,131-132,138,145-160,162,167-169,188,210,212-213,216-217,220-222,226,257-258H,13-23,32-86,90-114,117,119-125,127,130H2,1-3H3,(H2,208,260)(H2,209,301)(H,219,264)(H,223,262)(H,224,261)(H,225,311)(H,229,303)(H,230,259)(H,231,306)(H,232,263)(H,233,302)(H,234,308)(H,235,310)(H,236,312)(H,237,305)(H,238,307)(H,239,304)(H,242,309)(H,243,313)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,314,315)(H,316,317)(H,318,319)(H,320,321)/b211-115-,214-116+,215-118-,218-126+,227-128-,228-129-/t131-,132?,138-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,162+,167+,168+,169+,188-/m0/s1.
What are the key properties of (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid?
(2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid has a molecular weight of 4898.19 g/mol, XLogP of -13.66, 184 rotatable bonds, 52 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[[(5R)-5-[[[(5R)-5-[(E)-[[2-[2-[2-[2-[2-[[[(5S)-5-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,15,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,14,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]methoxymethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyliminomethoxymethylamino]methoxymethylamino]methoxymethyliminomethoxy]-5-[(Z)-[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]-1-[(Z)-[(Z)-[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylideneamino]methoxymethylideneamino]pentoxy]methylideneamino]pentyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanoic acid is sourced from PubChem (CID 140596399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).