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

C30H37F2N7O6 — CID 167291418

IUPAC(2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)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)NC23CC4CC(C2)C(F)(F)C(C4)C3)c1=O
InChIInChI=1S/C30H37F2N7O6/c1-3-34-27(44)23(40)7-6-20(35-26(43)22-14-33-16-38(22)2)25(42)36-21-5-4-8-39(28(21)45)15-24(41)37-29-11-17-9-18(12-29)30(31,32)19(10-17)13-29/h4-5,8,14,16-20H,3,6-7,9-13,15H2,1-2H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t17?,18?,19?,20-,29?/m0/s1
InChIKeyKNPAKQRSXQVGEO-YKCHDBQYSA-N
MW629.67 g/mol
LogP1.13
Rot. Bonds12

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

(2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (PubChem CID 167291418) has the molecular formula C30H37F2N7O6 and a molecular weight of 629.67 g/mol. Its IUPAC name is (2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)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-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
PubChem CID167291418
Molecular FormulaC30H37F2N7O6
Molecular Weight629.67 g/mol
Exact Mass629.28
IUPAC Name(2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)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)NC23CC4CC(C2)C(F)(F)C(C4)C3)c1=O
InChIInChI=1S/C30H37F2N7O6/c1-3-34-27(44)23(40)7-6-20(35-26(43)22-14-33-16-38(22)2)25(42)36-21-5-4-8-39(28(21)45)15-24(41)37-29-11-17-9-18(12-29)30(31,32)19(10-17)13-29/h4-5,8,14,16-20H,3,6-7,9-13,15H2,1-2H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t17?,18?,19?,20-,29?/m0/s1
InChIKeyKNPAKQRSXQVGEO-YKCHDBQYSA-N
XLogP1.13
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[2-[(4,4-difluoro-1-adamantyl)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-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (CID 167291418) is (2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)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-1-adamantyl)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-1-adamantyl)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)NC23CC4CC(C2)C(F)(F)C(C4)C3)c1=O.
What is the InChIKey of (2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The InChIKey is KNPAKQRSXQVGEO-YKCHDBQYSA-N. The full InChI is InChI=1S/C30H37F2N7O6/c1-3-34-27(44)23(40)7-6-20(35-26(43)22-14-33-16-38(22)2)25(42)36-21-5-4-8-39(28(21)45)15-24(41)37-29-11-17-9-18(12-29)30(31,32)19(10-17)13-29/h4-5,8,14,16-20H,3,6-7,9-13,15H2,1-2H3,(H,34,44)(H,35,43)(H,36,42)(H,37,41)/t17?,18?,19?,20-,29?/m0/s1.
What are the key properties of (2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
(2S)-N-[1-[2-[(4,4-difluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 629.67 g/mol, XLogP of 1.13, 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-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 167291418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).