(3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C111H141N27O25 — CID 164615972

About (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 164615972) has the molecular formula C111H141N27O25 and a molecular weight of 2253.51 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 164615972
• Molecular Formula: C111H141N27O25
• Molecular Weight: 2253.51 g/mol
• Exact Mass: 2252.06
• IUPAC Name: (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC1=O
• InChI: InChI=1S/C111H141N27O25/c1-59(2)89(108(162)124-74(91(114)145)28-14-16-42-112)137-107(161)86(58-140)136-103(157)83(55-88(143)144)133-101(155)80(49-62-34-38-73(141)39-35-62)132-105(159)84-56-122-94(148)71-52-70-53-72(54-71)95(149)129-81(50-63-32-36-65-22-10-12-26-68(65)46-63)102(156)135-85(57-139)106(160)127-78(40-41-87(113)142)99(153)131-82(51-64-33-37-66-23-11-13-27-69(66)47-64)104(158)138-90(67-24-8-5-9-25-67)109(163)128-75(29-15-17-43-119-93(70)147)97(151)130-79(48-61-20-6-4-7-21-61)100(154)123-60(3)92(146)125-76(30-18-44-120-110(115)116)96(150)126-77(98(152)134-84)31-19-45-121-111(117)118/h4-13,20-27,32-39,46-47,52-54,59-60,74-86,89-90,139-141H,14-19,28-31,40-45,48-51,55-58,112H2,1-3H3,(H2,113,142)(H2,114,145)(H,119,147)(H,122,148)(H,123,154)(H,124,162)(H,125,146)(H,126,150)(H,127,160)(H,128,163)(H,129,149)(H,130,151)(H,131,153)(H,132,159)(H,133,155)(H,134,152)(H,135,156)(H,136,157)(H,137,161)(H,138,158)(H,143,144)(H4,115,116,120)(H4,117,118,121)/t60-,74-,75-,76+,77-,78-,79+,80+,81+,82+,83-,84-,85-,86-,89+,90-/m0/s1
• InChIKey: TVRKHCALHVVLTI-QANXEPFLSA-N
• XLogP: -4.39
• TPSA: 857.79 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.51
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 164615972) is (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC1=O.

What is the InChIKey of (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is TVRKHCALHVVLTI-QANXEPFLSA-N. The full InChI is InChI=1S/C111H141N27O25/c1-59(2)89(108(162)124-74(91(114)145)28-14-16-42-112)137-107(161)86(58-140)136-103(157)83(55-88(143)144)133-101(155)80(49-62-34-38-73(141)39-35-62)132-105(159)84-56-122-94(148)71-52-70-53-72(54-71)95(149)129-81(50-63-32-36-65-22-10-12-26-68(65)46-63)102(156)135-85(57-139)106(160)127-78(40-41-87(113)142)99(153)131-82(51-64-33-37-66-23-11-13-27-69(66)47-64)104(158)138-90(67-24-8-5-9-25-67)109(163)128-75(29-15-17-43-119-93(70)147)97(151)130-79(48-61-20-6-4-7-21-61)100(154)123-60(3)92(146)125-76(30-18-44-120-110(115)116)96(150)126-77(98(152)134-84)31-19-45-121-111(117)118/h4-13,20-27,32-39,46-47,52-54,59-60,74-86,89-90,139-141H,14-19,28-31,40-45,48-51,55-58,112H2,1-3H3,(H2,113,142)(H2,114,145)(H,119,147)(H,122,148)(H,123,154)(H,124,162)(H,125,146)(H,126,150)(H,127,160)(H,128,163)(H,129,149)(H,130,151)(H,131,153)(H,132,159)(H,133,155)(H,134,152)(H,135,156)(H,136,157)(H,137,161)(H,138,158)(H,143,144)(H4,115,116,120)(H4,117,118,121)/t60-,74-,75-,76+,77-,78-,79+,80+,81+,82+,83-,84-,85-,86-,89+,90-/m0/s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2253.51 g/mol, XLogP of -4.39, 40 rotatable bonds, 31 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 164615972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).