(2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide

C32H40N6O5 — CID 166455600

IUPAC(2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1cc(C#N)cn1C)C(=O)Nc1cccn(CCCC23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C32H40N6O5/c1-34-30(42)27(39)7-6-24(35-29(41)26-14-23(18-33)19-37(26)2)28(40)36-25-5-3-9-38(31(25)43)10-4-8-32-15-20-11-21(16-32)13-22(12-20)17-32/h3,5,9,14,19-22,24H,4,6-8,10-13,15-17H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)/t20?,21?,22?,24-,32?/m0/s1
InChIKeyOCRHAMCOKZTRHP-CRTAWCPZSA-N
MW588.71 g/mol
LogP2.89
Rot. Bonds12

About (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide

(2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide (PubChem CID 166455600) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide
PubChem CID166455600
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name(2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1cc(C#N)cn1C)C(=O)Nc1cccn(CCCC23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C32H40N6O5/c1-34-30(42)27(39)7-6-24(35-29(41)26-14-23(18-33)19-37(26)2)28(40)36-25-5-3-9-38(31(25)43)10-4-8-32-15-20-11-21(16-32)13-22(12-20)17-32/h3,5,9,14,19-22,24H,4,6-8,10-13,15-17H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)/t20?,21?,22?,24-,32?/m0/s1
InChIKeyOCRHAMCOKZTRHP-CRTAWCPZSA-N
XLogP2.89
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide (CID 166455600) is (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1cc(C#N)cn1C)C(=O)Nc1cccn(CCCC23CC4CC(CC(C4)C2)C3)c1=O.
What is the InChIKey of (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The InChIKey is OCRHAMCOKZTRHP-CRTAWCPZSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-34-30(42)27(39)7-6-24(35-29(41)26-14-23(18-33)19-37(26)2)28(40)36-25-5-3-9-38(31(25)43)10-4-8-32-15-20-11-21(16-32)13-22(12-20)17-32/h3,5,9,14,19-22,24H,4,6-8,10-13,15-17H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)/t20?,21?,22?,24-,32?/m0/s1.
What are the key properties of (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
(2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 588.71 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[3-(1-adamantyl)propyl]-2-oxo-3-pyridinyl]-2-[(4-cyano-1-methylpyrrole-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).