(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C30H45N9O4 — CID 175737428

About (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 175737428) has the molecular formula C30H45N9O4 and a molecular weight of 595.75 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 175737428
• Molecular Formula: C30H45N9O4
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.36
• IUPAC Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C30H45N9O4/c31-16-8-7-14-23(26(33)40)37-29(43)25(19-21-12-5-2-6-13-21)39-28(42)24(15-9-17-36-30(34)35)38-27(41)22(32)18-20-10-3-1-4-11-20/h1-6,10-13,22-25H,7-9,14-19,31-32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t22-,23-,24-,25-/m1/s1
• InChIKey: UEADSLOWOVCODN-ZGFBMJKBSA-N
• XLogP: -1.08
• TPSA: 246.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 175737428) is (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1)C(N)=O.

What is the InChIKey of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is UEADSLOWOVCODN-ZGFBMJKBSA-N. The full InChI is InChI=1S/C30H45N9O4/c31-16-8-7-14-23(26(33)40)37-29(43)25(19-21-12-5-2-6-13-21)39-28(42)24(15-9-17-36-30(34)35)38-27(41)22(32)18-20-10-3-1-4-11-20/h1-6,10-13,22-25H,7-9,14-19,31-32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t22-,23-,24-,25-/m1/s1.

What are the key properties of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 595.75 g/mol, XLogP of -1.08, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 175737428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).