(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one

C28H37N5O6 — CID 87702884

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one (PubChem CID 87702884) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one
• PubChem CID: 87702884
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.Cc1cc(=O)oc2cc(N)ccc12
• InChI: InChI=1S/C18H28N4O4.C10H9NO2/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26);2-5H,11H2,1H3/t12-,14-,15-;/m0./s1
• InChIKey: SHHYPFYSXLFGBT-XJPBFQKESA-N
• XLogP: 1.44
• TPSA: 203.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one (CID 87702884) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one is C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.Cc1cc(=O)oc2cc(N)ccc12.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one?

The InChIKey is SHHYPFYSXLFGBT-XJPBFQKESA-N. The full InChI is InChI=1S/C18H28N4O4.C10H9NO2/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26);2-5H,11H2,1H3/t12-,14-,15-;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one has a molecular weight of 539.63 g/mol, XLogP of 1.44, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one is sourced from PubChem (CID 87702884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).