(2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

C18H36N6O3 — CID 123977386

About (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

(2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 123977386) has the molecular formula C18H36N6O3 and a molecular weight of 385.53 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 123977386
• Molecular Formula: C18H36N6O3
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.29
• IUPAC Name: (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: [2H]N(C(=O)[C@@H](CCCC)NC(=O)[C@H](N)CCCC)[C@@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C18H36N6O3/c1-3-5-9-14(19)16(26)24-15(10-6-4-2)17(27)23-13(12-25)8-7-11-22-18(20)21/h12-15H,3-11,19H2,1-2H3,(H,23,27)(H,24,26)(H4,20,21,22)/t13-,14-,15-/m1/s1/i/hD
• InChIKey: SAJRWSZDVKPFPQ-NRKOQYDCSA-N
• XLogP: -0.08
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (CID 123977386) is (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is [2H]N(C(=O)[C@@H](CCCC)NC(=O)[C@H](N)CCCC)[C@@H](C=O)CCCN=C(N)N.

What is the InChIKey of (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is SAJRWSZDVKPFPQ-NRKOQYDCSA-N. The full InChI is InChI=1S/C18H36N6O3/c1-3-5-9-14(19)16(26)24-15(10-6-4-2)17(27)23-13(12-25)8-7-11-22-18(20)21/h12-15H,3-11,19H2,1-2H3,(H,23,27)(H,24,26)(H4,20,21,22)/t13-,14-,15-/m1/s1/i/hD.

What are the key properties of (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

(2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 385.53 g/mol, XLogP of -0.08, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2R)-1-[deuterio-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 123977386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).