(2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid

C46H70N14O11 — CID 87189497

About (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid

(2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 87189497) has the molecular formula C46H70N14O11 and a molecular weight of 995.15 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 87189497
• Molecular Formula: C46H70N14O11
• Molecular Weight: 995.15 g/mol
• Exact Mass: 994.53
• IUPAC Name: (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H](c2ccccc2)[C@H]1C(=O)O
• InChI: InChI=1S/C46H70N14O11/c1-26(2)20-32(39(64)57-34(22-37(62)63)41(66)55-30(12-6-7-16-47)44(69)60-19-15-29(38(60)45(70)71)27-10-4-3-5-11-27)58-42(67)35-14-9-18-59(35)43(68)31(13-8-17-52-46(49)50)56-40(65)33(54-36(61)23-48)21-28-24-51-25-53-28/h3-5,10-11,24-26,29-35,38H,6-9,12-23,47-48H2,1-2H3,(H,51,53)(H,54,61)(H,55,66)(H,56,65)(H,57,64)(H,58,67)(H,62,63)(H,70,71)(H4,49,50,52)/t29-,30-,31-,32-,33-,34-,35-,38-/m0/s1
• InChIKey: AKKPGDDATGGYSK-MQXDESKPSA-N
• XLogP: -2.50
• TPSA: 405.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.15
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid (CID 87189497) is (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H](c2ccccc2)[C@H]1C(=O)O.

What is the InChIKey of (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is AKKPGDDATGGYSK-MQXDESKPSA-N. The full InChI is InChI=1S/C46H70N14O11/c1-26(2)20-32(39(64)57-34(22-37(62)63)41(66)55-30(12-6-7-16-47)44(69)60-19-15-29(38(60)45(70)71)27-10-4-3-5-11-27)58-42(67)35-14-9-18-59(35)43(68)31(13-8-17-52-46(49)50)56-40(65)33(54-36(61)23-48)21-28-24-51-25-53-28/h3-5,10-11,24-26,29-35,38H,6-9,12-23,47-48H2,1-2H3,(H,51,53)(H,54,61)(H,55,66)(H,56,65)(H,57,64)(H,58,67)(H,62,63)(H,70,71)(H4,49,50,52)/t29-,30-,31-,32-,33-,34-,35-,38-/m0/s1.

What are the key properties of (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid?

(2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 995.15 g/mol, XLogP of -2.50, 28 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87189497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).