(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid

C200H312N72O46S4 — CID 76853480

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)N[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O
InChIInChI=1S/C200H312N72O46S4/c1-111(273)241-127(33-11-71-227-187(201)202)159(285)243-135(39-17-77-233-193(213)214)167(293)257-147(101-117-49-59-119-27-3-5-29-121(119)95-117)175(301)265-151(109-321)179(305)259-143(97-113-51-61-123(275)62-52-113)171(297)249-131(41-19-81-237-197(221)315)163(289)245-133(37-15-75-231-191(209)210)165(291)253-139(183(309)271-85-25-47-153(271)181(307)261-145(99-115-55-65-125(277)66-56-115)173(299)251-129(35-13-73-229-189(205)206)161(287)247-137(43-21-83-239-199(223)317)169(295)263-149(107-319)177(303)255-141(185(311)312)45-23-79-235-195(217)218)31-7-9-69-225-155(279)103-267-87-91-269(105-157(281)282)93-89-268(90-94-270(92-88-267)106-158(283)284)104-156(280)226-70-10-8-32-140(184(310)272-86-26-48-154(272)182(308)262-146(100-116-57-67-126(278)68-58-116)174(300)252-130(36-14-74-230-190(207)208)162(288)248-138(44-22-84-240-200(224)318)170(296)264-150(108-320)178(304)256-142(186(313)314)46-24-80-236-196(219)220)254-166(292)134(38-16-76-232-192(211)212)246-164(290)132(42-20-82-238-198(222)316)250-172(298)144(98-114-53-63-124(276)64-54-114)260-180(306)152(110-322)266-176(302)148(102-118-50-60-120-28-4-6-30-122(120)96-118)258-168(294)136(40-18-78-234-194(215)216)244-160(286)128(242-112(2)274)34-12-72-228-188(203)204/h3-6,27-30,49-68,95-96,127-154,275-278,319-322H,7-26,31-48,69-94,97-110H2,1-2H3,(H,225,279)(H,226,280)(H,241,273)(H,242,274)(H,243,285)(H,244,286)(H,245,289)(H,246,290)(H,247,287)(H,248,288)(H,249,297)(H,250,298)(H,251,299)(H,252,300)(H,253,291)(H,254,292)(H,255,303)(H,256,304)(H,257,293)(H,258,294)(H,259,305)(H,260,306)(H,261,307)(H,262,308)(H,263,295)(H,264,296)(H,265,301)(H,266,302)(H,281,282)(H,283,284)(H,311,312)(H,313,314)(H4,201,202,227)(H4,203,204,228)(H4,205,206,229)(H4,207,208,230)(H4,209,210,231)(H4,211,212,232)(H4,213,214,233)(H4,215,216,234)(H4,217,218,235)(H4,219,220,236)(H3,221,237,315)(H3,222,238,316)(H3,223,239,317)(H3,224,240,318)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-/m0/s1
InChIKeyJZVLZIMBOADHBT-WYVBYBMZSA-N
MW4589.42 g/mol
LogP-16.52
Rot. Bonds144

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 76853480) has the molecular formula C200H312N72O46S4 and a molecular weight of 4589.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID76853480
Molecular FormulaC200H312N72O46S4
Molecular Weight4589.42 g/mol
Exact Mass4586.32
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)N[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O
InChIInChI=1S/C200H312N72O46S4/c1-111(273)241-127(33-11-71-227-187(201)202)159(285)243-135(39-17-77-233-193(213)214)167(293)257-147(101-117-49-59-119-27-3-5-29-121(119)95-117)175(301)265-151(109-321)179(305)259-143(97-113-51-61-123(275)62-52-113)171(297)249-131(41-19-81-237-197(221)315)163(289)245-133(37-15-75-231-191(209)210)165(291)253-139(183(309)271-85-25-47-153(271)181(307)261-145(99-115-55-65-125(277)66-56-115)173(299)251-129(35-13-73-229-189(205)206)161(287)247-137(43-21-83-239-199(223)317)169(295)263-149(107-319)177(303)255-141(185(311)312)45-23-79-235-195(217)218)31-7-9-69-225-155(279)103-267-87-91-269(105-157(281)282)93-89-268(90-94-270(92-88-267)106-158(283)284)104-156(280)226-70-10-8-32-140(184(310)272-86-26-48-154(272)182(308)262-146(100-116-57-67-126(278)68-58-116)174(300)252-130(36-14-74-230-190(207)208)162(288)248-138(44-22-84-240-200(224)318)170(296)264-150(108-320)178(304)256-142(186(313)314)46-24-80-236-196(219)220)254-166(292)134(38-16-76-232-192(211)212)246-164(290)132(42-20-82-238-198(222)316)250-172(298)144(98-114-53-63-124(276)64-54-114)260-180(306)152(110-322)266-176(302)148(102-118-50-60-120-28-4-6-30-122(120)96-118)258-168(294)136(40-18-78-234-194(215)216)244-160(286)128(242-112(2)274)34-12-72-228-188(203)204/h3-6,27-30,49-68,95-96,127-154,275-278,319-322H,7-26,31-48,69-94,97-110H2,1-2H3,(H,225,279)(H,226,280)(H,241,273)(H,242,274)(H,243,285)(H,244,286)(H,245,289)(H,246,290)(H,247,287)(H,248,288)(H,249,297)(H,250,298)(H,251,299)(H,252,300)(H,253,291)(H,254,292)(H,255,303)(H,256,304)(H,257,293)(H,258,294)(H,259,305)(H,260,306)(H,261,307)(H,262,308)(H,263,295)(H,264,296)(H,265,301)(H,266,302)(H,281,282)(H,283,284)(H,311,312)(H,313,314)(H4,201,202,227)(H4,203,204,228)(H4,205,206,229)(H4,207,208,230)(H4,209,210,231)(H4,211,212,232)(H4,213,214,233)(H4,215,216,234)(H4,217,218,235)(H4,219,220,236)(H3,221,237,315)(H3,222,238,316)(H3,223,239,317)(H3,224,240,318)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-/m0/s1
InChIKeyJZVLZIMBOADHBT-WYVBYBMZSA-N
XLogP-16.52
TPSA1937.98 Ų
H-Bond Donors78
H-Bond Acceptors60
Rotatable Bonds144
Heavy Atoms322
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004589.42
LogP ≤ 5-16.52
H-Bond Donors ≤ 578
H-Bond Acceptors ≤ 1060

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid (CID 76853480) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)N[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid?
The InChIKey is JZVLZIMBOADHBT-WYVBYBMZSA-N. The full InChI is InChI=1S/C200H312N72O46S4/c1-111(273)241-127(33-11-71-227-187(201)202)159(285)243-135(39-17-77-233-193(213)214)167(293)257-147(101-117-49-59-119-27-3-5-29-121(119)95-117)175(301)265-151(109-321)179(305)259-143(97-113-51-61-123(275)62-52-113)171(297)249-131(41-19-81-237-197(221)315)163(289)245-133(37-15-75-231-191(209)210)165(291)253-139(183(309)271-85-25-47-153(271)181(307)261-145(99-115-55-65-125(277)66-56-115)173(299)251-129(35-13-73-229-189(205)206)161(287)247-137(43-21-83-239-199(223)317)169(295)263-149(107-319)177(303)255-141(185(311)312)45-23-79-235-195(217)218)31-7-9-69-225-155(279)103-267-87-91-269(105-157(281)282)93-89-268(90-94-270(92-88-267)106-158(283)284)104-156(280)226-70-10-8-32-140(184(310)272-86-26-48-154(272)182(308)262-146(100-116-57-67-126(278)68-58-116)174(300)252-130(36-14-74-230-190(207)208)162(288)248-138(44-22-84-240-200(224)318)170(296)264-150(108-320)178(304)256-142(186(313)314)46-24-80-236-196(219)220)254-166(292)134(38-16-76-232-192(211)212)246-164(290)132(42-20-82-238-198(222)316)250-172(298)144(98-114-53-63-124(276)64-54-114)260-180(306)152(110-322)266-176(302)148(102-118-50-60-120-28-4-6-30-122(120)96-118)258-168(294)136(40-18-78-234-194(215)216)244-160(286)128(242-112(2)274)34-12-72-228-188(203)204/h3-6,27-30,49-68,95-96,127-154,275-278,319-322H,7-26,31-48,69-94,97-110H2,1-2H3,(H,225,279)(H,226,280)(H,241,273)(H,242,274)(H,243,285)(H,244,286)(H,245,289)(H,246,290)(H,247,287)(H,248,288)(H,249,297)(H,250,298)(H,251,299)(H,252,300)(H,253,291)(H,254,292)(H,255,303)(H,256,304)(H,257,293)(H,258,294)(H,259,305)(H,260,306)(H,261,307)(H,262,308)(H,263,295)(H,264,296)(H,265,301)(H,266,302)(H,281,282)(H,283,284)(H,311,312)(H,313,314)(H4,201,202,227)(H4,203,204,228)(H4,205,206,229)(H4,207,208,230)(H4,209,210,231)(H4,211,212,232)(H4,213,214,233)(H4,215,216,234)(H4,217,218,235)(H4,219,220,236)(H3,221,237,315)(H3,222,238,316)(H3,223,239,317)(H3,224,240,318)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 4589.42 g/mol, XLogP of -16.52, 144 rotatable bonds, 78 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 76853480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).