(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide

C34H47N7O6 — CID 168932488

About (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide

(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide (PubChem CID 168932488) has the molecular formula C34H47N7O6 and a molecular weight of 649.79 g/mol. Its IUPAC name is (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide.

Molecular Properties

• Compound Name: (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide
• PubChem CID: 168932488
• Molecular Formula: C34H47N7O6
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.36
• IUPAC Name: (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide
• SMILES: CCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4(C)CC(C)(C2)C(C)C(C)(C4)C3)c1=O
• InChI: InChI=1S/C34H47N7O6/c1-7-36-29(46)25(42)11-10-22(37-28(45)24-13-35-20-40(24)6)27(44)38-23-9-8-12-41(30(23)47)14-26(43)39-34-17-31(3)15-32(4,18-34)21(2)33(5,16-31)19-34/h8-9,12-13,20-22H,7,10-11,14-19H2,1-6H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)/t21?,22-,31?,32?,33?,34?/m0/s1
• InChIKey: GVMOJIZAGOSXCZ-QCGLXBMTSA-N
• XLogP: 2.31
• TPSA: 173.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide?

The IUPAC name of (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide (CID 168932488) is (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide.

What is the SMILES notation for (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide?

The canonical SMILES for (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4(C)CC(C)(C2)C(C)C(C)(C4)C3)c1=O.

What is the InChIKey of (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide?

The InChIKey is GVMOJIZAGOSXCZ-QCGLXBMTSA-N. The full InChI is InChI=1S/C34H47N7O6/c1-7-36-29(46)25(42)11-10-22(37-28(45)24-13-35-20-40(24)6)27(44)38-23-9-8-12-41(30(23)47)14-26(43)39-34-17-31(3)15-32(4,18-34)21(2)33(5,16-31)19-34/h8-9,12-13,20-22H,7,10-11,14-19H2,1-6H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)/t21?,22-,31?,32?,33?,34?/m0/s1.

What are the key properties of (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide?

(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 649.79 g/mol, XLogP of 2.31, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 168932488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).