(2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

C53H86N16O13 — CID 10079948

About (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

(2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 10079948) has the molecular formula C53H86N16O13 and a molecular weight of 1155.37 g/mol. Its IUPAC name is (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
• PubChem CID: 10079948
• Molecular Formula: C53H86N16O13
• Molecular Weight: 1155.37 g/mol
• Exact Mass: 1154.66
• IUPAC Name: (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
• SMILES: CCC(C)[C@H](NC(=O)CN(CCN)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[C@@H](CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C53H86N16O13/c1-6-29(2)42(50(79)65-39(52(81)82)23-34-16-11-8-12-17-34)66-40(72)27-69(21-19-54)41(73)26-60-49(78)43(31(4)70)68-51(80)44(32(5)71)67-48(77)38(24-35-25-58-28-61-35)64-47(76)37(22-33-14-9-7-10-15-33)63-45(74)30(3)62-46(75)36(55)18-13-20-59-53(56)57/h7,9-10,14-15,25,28-32,34,36-39,42-44,70-71H,6,8,11-13,16-24,26-27,54-55H2,1-5H3,(H,58,61)(H,60,78)(H,62,75)(H,63,74)(H,64,76)(H,65,79)(H,66,72)(H,67,77)(H,68,80)(H,81,82)(H4,56,57,59)/t29?,30-,31+,32+,36-,37+,38-,39-,42-,43-,44-/m0/s1
• InChIKey: LQEWFRQMSVBYTP-FUERVLGPSA-N
• XLogP: -4.24
• TPSA: 475.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.37
LogP ≤ 5	-4.24
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 (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (CID 10079948) is (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is CCC(C)[C@H](NC(=O)CN(CCN)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[C@@H](CC1CCCCC1)C(=O)O.

What is the InChIKey of (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The InChIKey is LQEWFRQMSVBYTP-FUERVLGPSA-N. The full InChI is InChI=1S/C53H86N16O13/c1-6-29(2)42(50(79)65-39(52(81)82)23-34-16-11-8-12-17-34)66-40(72)27-69(21-19-54)41(73)26-60-49(78)43(31(4)70)68-51(80)44(32(5)71)67-48(77)38(24-35-25-58-28-61-35)64-47(76)37(22-33-14-9-7-10-15-33)63-45(74)30(3)62-46(75)36(55)18-13-20-59-53(56)57/h7,9-10,14-15,25,28-32,34,36-39,42-44,70-71H,6,8,11-13,16-24,26-27,54-55H2,1-5H3,(H,58,61)(H,60,78)(H,62,75)(H,63,74)(H,64,76)(H,65,79)(H,66,72)(H,67,77)(H,68,80)(H,81,82)(H4,56,57,59)/t29?,30-,31+,32+,36-,37+,38-,39-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

(2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 1155.37 g/mol, XLogP of -4.24, 35 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 10079948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).