(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C36H60N10O8 — CID 71407717

About (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 71407717) has the molecular formula C36H60N10O8 and a molecular weight of 760.94 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 71407717
• Molecular Formula: C36H60N10O8
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.46
• IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C36H60N10O8/c1-4-21(2)28(45-30(48)24-15-10-18-40-24)33(51)42-25(16-11-19-41-36(38)39)31(49)44-27(20-23-12-6-5-7-13-23)32(50)46-29(22(3)47)34(52)43-26(35(53)54)14-8-9-17-37/h5-7,12-13,21-22,24-29,40,47H,4,8-11,14-20,37H2,1-3H3,(H,42,51)(H,43,52)(H,44,49)(H,45,48)(H,46,50)(H,53,54)(H4,38,39,41)/t21-,22+,24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: MFFSKRFRVBINKP-HHRCTJKHSA-N
• XLogP: -1.90
• TPSA: 305.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 71407717) is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is MFFSKRFRVBINKP-HHRCTJKHSA-N. The full InChI is InChI=1S/C36H60N10O8/c1-4-21(2)28(45-30(48)24-15-10-18-40-24)33(51)42-25(16-11-19-41-36(38)39)31(49)44-27(20-23-12-6-5-7-13-23)32(50)46-29(22(3)47)34(52)43-26(35(53)54)14-8-9-17-37/h5-7,12-13,21-22,24-29,40,47H,4,8-11,14-20,37H2,1-3H3,(H,42,51)(H,43,52)(H,44,49)(H,45,48)(H,46,50)(H,53,54)(H4,38,39,41)/t21-,22+,24-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 760.94 g/mol, XLogP of -1.90, 24 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 71407717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).