(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C82H123N33O19 — CID 177435957

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177435957) has the molecular formula C82H123N33O19 and a molecular weight of 1875.10 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177435957
• Molecular Formula: C82H123N33O19
• Molecular Weight: 1875.10 g/mol
• Exact Mass: 1873.97
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)O
• InChI: InChI=1S/C82H123N33O19/c83-24-6-4-14-54(105-67(121)52(85)13-8-26-96-80(86)87)69(123)110-59(29-45-11-2-1-3-12-45)73(127)112-60(31-47-35-92-41-100-47)75(129)108-56(22-23-66(119)120)71(125)107-55(15-5-7-25-84)70(124)111-62(33-49-37-94-43-102-49)76(130)113-63(34-50-38-95-44-103-50)77(131)115-64(40-116)78(132)114-61(32-48-36-93-42-101-48)74(128)106-53(16-9-27-97-81(88)89)68(122)99-39-65(118)104-58(30-46-18-20-51(117)21-19-46)72(126)109-57(79(133)134)17-10-28-98-82(90)91/h1-3,11-12,18-21,35-38,41-44,52-64,116-117H,4-10,13-17,22-34,39-40,83-85H2,(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,99,122)(H,104,118)(H,105,121)(H,106,128)(H,107,125)(H,108,129)(H,109,126)(H,110,123)(H,111,124)(H,112,127)(H,113,130)(H,114,132)(H,115,131)(H,119,120)(H,133,134)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
• InChIKey: YQSWYKYUHKGPKO-GLUALZKSSA-N
• XLogP: -8.71
• TPSA: 871.84 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 27
• Rotatable Bonds: 63
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.10
LogP ≤ 5	-8.71
H-Bond Donors ≤ 5	33
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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 177435957) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YQSWYKYUHKGPKO-GLUALZKSSA-N. The full InChI is InChI=1S/C82H123N33O19/c83-24-6-4-14-54(105-67(121)52(85)13-8-26-96-80(86)87)69(123)110-59(29-45-11-2-1-3-12-45)73(127)112-60(31-47-35-92-41-100-47)75(129)108-56(22-23-66(119)120)71(125)107-55(15-5-7-25-84)70(124)111-62(33-49-37-94-43-102-49)76(130)113-63(34-50-38-95-44-103-50)77(131)115-64(40-116)78(132)114-61(32-48-36-93-42-101-48)74(128)106-53(16-9-27-97-81(88)89)68(122)99-39-65(118)104-58(30-46-18-20-51(117)21-19-46)72(126)109-57(79(133)134)17-10-28-98-82(90)91/h1-3,11-12,18-21,35-38,41-44,52-64,116-117H,4-10,13-17,22-34,39-40,83-85H2,(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,99,122)(H,104,118)(H,105,121)(H,106,128)(H,107,125)(H,108,129)(H,109,126)(H,110,123)(H,111,124)(H,112,127)(H,113,130)(H,114,132)(H,115,131)(H,119,120)(H,133,134)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1875.10 g/mol, XLogP of -8.71, 63 rotatable bonds, 33 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177435957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).