2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid

C54H88N18O13 — CID 10441365

About 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid (PubChem CID 10441365) has the molecular formula C54H88N18O13 and a molecular weight of 1197.41 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid
• PubChem CID: 10441365
• Molecular Formula: C54H88N18O13
• Molecular Weight: 1197.41 g/mol
• Exact Mass: 1196.68
• IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid
• SMILES: CCC(C)[C@H](NC(=O)CN(CCCN=C(N)N)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N(CC(=O)O)C1CCCCC1
• InChI: InChI=1S/C54H88N18O13/c1-6-30(2)43(52(85)72(28-42(77)78)36-17-11-8-12-18-36)68-40(75)27-71(22-14-21-62-54(58)59)41(76)26-63-50(83)44(32(4)73)70-51(84)45(33(5)74)69-49(82)39(24-35-25-60-29-64-35)67-48(81)38(23-34-15-9-7-10-16-34)66-46(79)31(3)65-47(80)37(55)19-13-20-61-53(56)57/h7,9-10,15-16,25,29-33,36-39,43-45,73-74H,6,8,11-14,17-24,26-28,55H2,1-5H3,(H,60,64)(H,63,83)(H,65,80)(H,66,79)(H,67,81)(H,68,75)(H,69,82)(H,70,84)(H,77,78)(H4,56,57,61)(H4,58,59,62)/t30?,31-,32+,33+,37-,38+,39-,43-,44-,45-/m0/s1
• InChIKey: CPEYFKMUUULCFB-LKIRJXAGSA-N
• XLogP: -4.83
• TPSA: 505.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.41
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid (CID 10441365) is 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid is CCC(C)[C@H](NC(=O)CN(CCCN=C(N)N)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N(CC(=O)O)C1CCCCC1.

What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid?

The InChIKey is CPEYFKMUUULCFB-LKIRJXAGSA-N. The full InChI is InChI=1S/C54H88N18O13/c1-6-30(2)43(52(85)72(28-42(77)78)36-17-11-8-12-18-36)68-40(75)27-71(22-14-21-62-54(58)59)41(76)26-63-50(83)44(32(4)73)70-51(84)45(33(5)74)69-49(82)39(24-35-25-60-29-64-35)67-48(81)38(23-34-15-9-7-10-16-34)66-46(79)31(3)65-47(80)37(55)19-13-20-61-53(56)57/h7,9-10,15-16,25,29-33,36-39,43-45,73-74H,6,8,11-14,17-24,26-28,55H2,1-5H3,(H,60,64)(H,63,83)(H,65,80)(H,66,79)(H,67,81)(H,68,75)(H,69,82)(H,70,84)(H,77,78)(H4,56,57,61)(H4,58,59,62)/t30?,31-,32+,33+,37-,38+,39-,43-,44-,45-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid?

2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid has a molecular weight of 1197.41 g/mol, XLogP of -4.83, 36 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid is sourced from PubChem (CID 10441365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).