(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide

C28H41N9O4 — CID 151320003

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide (PubChem CID 151320003) has the molecular formula C28H41N9O4 and a molecular weight of 567.70 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide
• PubChem CID: 151320003
• Molecular Formula: C28H41N9O4
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.33
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)c1ccccc1)c1ccccc1)C(N)=O
• InChI: InChI=1S/C28H41N9O4/c29-16-8-7-14-20(24(31)38)35-27(41)23(19-12-5-2-6-13-19)37-25(39)21(15-9-17-34-28(32)33)36-26(40)22(30)18-10-3-1-4-11-18/h1-6,10-13,20-23H,7-9,14-17,29-30H2,(H2,31,38)(H,35,41)(H,36,40)(H,37,39)(H4,32,33,34)/t20-,21+,22-,23-/m0/s1
• InChIKey: OGGJFDQRPVEQHK-BJESRGMDSA-N
• XLogP: -0.82
• TPSA: 246.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	-0.82
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 (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide (CID 151320003) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)c1ccccc1)c1ccccc1)C(N)=O.

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

The InChIKey is OGGJFDQRPVEQHK-BJESRGMDSA-N. The full InChI is InChI=1S/C28H41N9O4/c29-16-8-7-14-20(24(31)38)35-27(41)23(19-12-5-2-6-13-19)37-25(39)21(15-9-17-34-28(32)33)36-26(40)22(30)18-10-3-1-4-11-18/h1-6,10-13,20-23H,7-9,14-17,29-30H2,(H2,31,38)(H,35,41)(H,36,40)(H,37,39)(H4,32,33,34)/t20-,21+,22-,23-/m0/s1.

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

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide has a molecular weight of 567.70 g/mol, XLogP of -0.82, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide is sourced from PubChem (CID 151320003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).