(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid

C30H53N13O7 — CID 175724224

About (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 175724224) has the molecular formula C30H53N13O7 and a molecular weight of 707.84 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
• PubChem CID: 175724224
• Molecular Formula: C30H53N13O7
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.42
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN)C(=O)O
• InChI: InChI=1S/C30H53N13O7/c31-10-2-1-7-21(29(49)50)41-27(47)20(8-4-12-37-30(34)35)40-28(48)23-9-5-13-43(23)24(44)16-38-26(46)22(14-18-15-36-17-39-18)42-25(45)19(33)6-3-11-32/h15,17,19-23H,1-14,16,31-33H2,(H,36,39)(H,38,46)(H,40,48)(H,41,47)(H,42,45)(H,49,50)(H4,34,35,37)/t19-,20-,21-,22-,23-/m0/s1
• InChIKey: COQGVIYUOQSEFZ-VUBDRERZSA-N
• XLogP: -4.15
• TPSA: 345.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid (CID 175724224) is (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The InChIKey is COQGVIYUOQSEFZ-VUBDRERZSA-N. The full InChI is InChI=1S/C30H53N13O7/c31-10-2-1-7-21(29(49)50)41-27(47)20(8-4-12-37-30(34)35)40-28(48)23-9-5-13-43(23)24(44)16-38-26(46)22(14-18-15-36-17-39-18)42-25(45)19(33)6-3-11-32/h15,17,19-23H,1-14,16,31-33H2,(H,36,39)(H,38,46)(H,40,48)(H,41,47)(H,42,45)(H,49,50)(H4,34,35,37)/t19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 707.84 g/mol, XLogP of -4.15, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 175724224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).