(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid

C174H269N53O45S7 — CID 118734447

IUPAC(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC3=O)C(=O)N2
InChIInChI=1S/C174H269N53O45S7/c1-14-90(10)137-171(272)227-61-34-48-128(227)167(268)214-120(74-134(238)239)157(258)212-118(72-130(181)232)155(256)213-119(73-133(236)237)156(257)201-105(44-26-30-57-178)148(249)218-125-82-277-275-80-123(161(262)203-103(42-24-28-55-176)145(246)210-114(67-95-49-51-98(230)52-50-95)159(260)224-135(88(6)7)168(269)206-110(139(182)240)65-93-35-17-15-18-36-93)220-152(253)115(68-96-75-193-101-40-22-21-39-99(96)101)211-146(247)102(41-23-27-54-175)200-153(254)116(69-97-76-189-85-195-97)215-170(271)138(92(12)229)226-150(251)108(47-33-60-192-174(187)188)202-160(261)121(78-228)216-164(265)126-83-278-279-84-127(166(267)225-137)219-147(248)104(43-25-29-56-177)198-144(245)107(46-32-59-191-173(185)186)199-149(250)109(53-62-273-13)205-151(252)113(66-94-37-19-16-20-38-94)197-131(233)77-194-142(243)111(63-86(2)3)208-163(264)122(217-141(242)100(179)70-132(234)235)79-274-276-81-124(221-165(125)266)162(263)204-106(45-31-58-190-172(183)184)143(244)196-91(11)140(241)207-117(71-129(180)231)154(255)209-112(64-87(4)5)158(259)223-136(89(8)9)169(270)222-126/h15-22,35-40,49-52,75-76,85-92,100,102-128,135-138,193,228-230H,14,23-34,41-48,53-74,77-84,175-179H2,1-13H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,244)(H,197,233)(H,198,245)(H,199,250)(H,200,254)(H,201,257)(H,202,261)(H,203,262)(H,204,263)(H,205,252)(H,206,269)(H,207,241)(H,208,264)(H,209,255)(H,210,246)(H,211,247)(H,212,258)(H,213,256)(H,214,268)(H,215,271)(H,216,265)(H,217,242)(H,218,249)(H,219,248)(H,220,253)(H,221,266)(H,222,270)(H,223,259)(H,224,260)(H,225,267)(H,226,251)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,135-,136-,137-,138-/m0/s1
InChIKeyNFCAPDZGMNWYDX-ZZFUMOBZSA-N
MW4047.86 g/mol
LogP-13.68
Rot. Bonds72

About (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid (PubChem CID 118734447) has the molecular formula C174H269N53O45S7 and a molecular weight of 4047.86 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid
PubChem CID118734447
Molecular FormulaC174H269N53O45S7
Molecular Weight4047.86 g/mol
Exact Mass4044.84
IUPAC Name(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC3=O)C(=O)N2
InChIInChI=1S/C174H269N53O45S7/c1-14-90(10)137-171(272)227-61-34-48-128(227)167(268)214-120(74-134(238)239)157(258)212-118(72-130(181)232)155(256)213-119(73-133(236)237)156(257)201-105(44-26-30-57-178)148(249)218-125-82-277-275-80-123(161(262)203-103(42-24-28-55-176)145(246)210-114(67-95-49-51-98(230)52-50-95)159(260)224-135(88(6)7)168(269)206-110(139(182)240)65-93-35-17-15-18-36-93)220-152(253)115(68-96-75-193-101-40-22-21-39-99(96)101)211-146(247)102(41-23-27-54-175)200-153(254)116(69-97-76-189-85-195-97)215-170(271)138(92(12)229)226-150(251)108(47-33-60-192-174(187)188)202-160(261)121(78-228)216-164(265)126-83-278-279-84-127(166(267)225-137)219-147(248)104(43-25-29-56-177)198-144(245)107(46-32-59-191-173(185)186)199-149(250)109(53-62-273-13)205-151(252)113(66-94-37-19-16-20-38-94)197-131(233)77-194-142(243)111(63-86(2)3)208-163(264)122(217-141(242)100(179)70-132(234)235)79-274-276-81-124(221-165(125)266)162(263)204-106(45-31-58-190-172(183)184)143(244)196-91(11)140(241)207-117(71-129(180)231)154(255)209-112(64-87(4)5)158(259)223-136(89(8)9)169(270)222-126/h15-22,35-40,49-52,75-76,85-92,100,102-128,135-138,193,228-230H,14,23-34,41-48,53-74,77-84,175-179H2,1-13H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,244)(H,197,233)(H,198,245)(H,199,250)(H,200,254)(H,201,257)(H,202,261)(H,203,262)(H,204,263)(H,205,252)(H,206,269)(H,207,241)(H,208,264)(H,209,255)(H,210,246)(H,211,247)(H,212,258)(H,213,256)(H,214,268)(H,215,271)(H,216,265)(H,217,242)(H,218,249)(H,219,248)(H,220,253)(H,221,266)(H,222,270)(H,223,259)(H,224,260)(H,225,267)(H,226,251)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,135-,136-,137-,138-/m0/s1
InChIKeyNFCAPDZGMNWYDX-ZZFUMOBZSA-N
XLogP-13.68
TPSA1613.64 Ų
H-Bond Donors57
H-Bond Acceptors58
Rotatable Bonds72
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004047.86
LogP ≤ 5-13.68
H-Bond Donors ≤ 557
H-Bond Acceptors ≤ 1058

Analyze (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid with MolForge

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What is the IUPAC name of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid (CID 118734447) is (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC3=O)C(=O)N2.
What is the InChIKey of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid?
The InChIKey is NFCAPDZGMNWYDX-ZZFUMOBZSA-N. The full InChI is InChI=1S/C174H269N53O45S7/c1-14-90(10)137-171(272)227-61-34-48-128(227)167(268)214-120(74-134(238)239)157(258)212-118(72-130(181)232)155(256)213-119(73-133(236)237)156(257)201-105(44-26-30-57-178)148(249)218-125-82-277-275-80-123(161(262)203-103(42-24-28-55-176)145(246)210-114(67-95-49-51-98(230)52-50-95)159(260)224-135(88(6)7)168(269)206-110(139(182)240)65-93-35-17-15-18-36-93)220-152(253)115(68-96-75-193-101-40-22-21-39-99(96)101)211-146(247)102(41-23-27-54-175)200-153(254)116(69-97-76-189-85-195-97)215-170(271)138(92(12)229)226-150(251)108(47-33-60-192-174(187)188)202-160(261)121(78-228)216-164(265)126-83-278-279-84-127(166(267)225-137)219-147(248)104(43-25-29-56-177)198-144(245)107(46-32-59-191-173(185)186)199-149(250)109(53-62-273-13)205-151(252)113(66-94-37-19-16-20-38-94)197-131(233)77-194-142(243)111(63-86(2)3)208-163(264)122(217-141(242)100(179)70-132(234)235)79-274-276-81-124(221-165(125)266)162(263)204-106(45-31-58-190-172(183)184)143(244)196-91(11)140(241)207-117(71-129(180)231)154(255)209-112(64-87(4)5)158(259)223-136(89(8)9)169(270)222-126/h15-22,35-40,49-52,75-76,85-92,100,102-128,135-138,193,228-230H,14,23-34,41-48,53-74,77-84,175-179H2,1-13H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,244)(H,197,233)(H,198,245)(H,199,250)(H,200,254)(H,201,257)(H,202,261)(H,203,262)(H,204,263)(H,205,252)(H,206,269)(H,207,241)(H,208,264)(H,209,255)(H,210,246)(H,211,247)(H,212,258)(H,213,256)(H,214,268)(H,215,271)(H,216,265)(H,217,242)(H,218,249)(H,219,248)(H,220,253)(H,221,266)(H,222,270)(H,223,259)(H,224,260)(H,225,267)(H,226,251)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,135-,136-,137-,138-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid has a molecular weight of 4047.86 g/mol, XLogP of -13.68, 72 rotatable bonds, 57 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S,69R,74R,77S,83S,86S,89S,92S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118734447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).