(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

C28H44N8O5 — CID 175691460

About (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 175691460) has the molecular formula C28H44N8O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• PubChem CID: 175691460
• Molecular Formula: C28H44N8O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.34
• IUPAC Name: (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)ccc12
• InChI: InChI=1S/C28H44N8O5/c1-16(2)13-22(36-25(38)20(30)7-4-5-11-29)27(40)35-21(8-6-12-33-28(31)32)26(39)34-18-9-10-19-17(3)14-24(37)41-23(19)15-18/h9-10,14-16,20-22H,4-8,11-13,29-30H2,1-3H3,(H,34,39)(H,35,40)(H,36,38)(H4,31,32,33)/t20-,21-,22-/m0/s1
• InChIKey: UWJOASRACMKBSI-FKBYEOEOSA-N
• XLogP: 0.57
• TPSA: 233.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 175691460) is (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)ccc12.

What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The InChIKey is UWJOASRACMKBSI-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H44N8O5/c1-16(2)13-22(36-25(38)20(30)7-4-5-11-29)27(40)35-21(8-6-12-33-28(31)32)26(39)34-18-9-10-19-17(3)14-24(37)41-23(19)15-18/h9-10,14-16,20-22H,4-8,11-13,29-30H2,1-3H3,(H,34,39)(H,35,40)(H,36,38)(H4,31,32,33)/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 572.71 g/mol, XLogP of 0.57, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 175691460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).