(2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide

C30H39F2N7O6 — CID 168932518

IUPAC(2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(C2)C(F)(F)C(C)C3)c1=O
InChIInChI=1S/C30H39F2N7O6/c1-4-34-27(44)23(40)10-9-20(35-26(43)22-15-33-17-38(22)3)25(42)36-21-8-6-12-39(28(21)45)16-24(41)37-29-11-5-7-19(14-29)30(31,32)18(2)13-29/h6,8,12,15,17-20H,4-5,7,9-11,13-14,16H2,1-3H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t18?,19?,20-,29?/m0/s1
InChIKeyTYIDQLTYIBDUMC-UJMWBXJUSA-N
MW631.68 g/mol
LogP1.52
Rot. Bonds12

About (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide

(2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (PubChem CID 168932518) has the molecular formula C30H39F2N7O6 and a molecular weight of 631.68 g/mol. Its IUPAC name is (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
PubChem CID168932518
Molecular FormulaC30H39F2N7O6
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC Name(2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(C2)C(F)(F)C(C)C3)c1=O
InChIInChI=1S/C30H39F2N7O6/c1-4-34-27(44)23(40)10-9-20(35-26(43)22-15-33-17-38(22)3)25(42)36-21-8-6-12-39(28(21)45)16-24(41)37-29-11-5-7-19(14-29)30(31,32)18(2)13-29/h6,8,12,15,17-20H,4-5,7,9-11,13-14,16H2,1-3H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t18?,19?,20-,29?/m0/s1
InChIKeyTYIDQLTYIBDUMC-UJMWBXJUSA-N
XLogP1.52
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (CID 168932518) is (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(C2)C(F)(F)C(C)C3)c1=O.
What is the InChIKey of (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The InChIKey is TYIDQLTYIBDUMC-UJMWBXJUSA-N. The full InChI is InChI=1S/C30H39F2N7O6/c1-4-34-27(44)23(40)10-9-20(35-26(43)22-15-33-17-38(22)3)25(42)36-21-8-6-12-39(28(21)45)16-24(41)37-29-11-5-7-19(14-29)30(31,32)18(2)13-29/h6,8,12,15,17-20H,4-5,7,9-11,13-14,16H2,1-3H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t18?,19?,20-,29?/m0/s1.
What are the key properties of (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
(2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 631.68 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-[(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 168932518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).