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

C30H38FN7O6 — CID 168932429

IUPAC(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(F)(C4)C2)C3)c1=O
InChIInChI=1S/C30H38FN7O6/c1-3-33-27(43)23(39)7-6-20(34-26(42)22-14-32-17-37(22)2)25(41)35-21-5-4-8-38(28(21)44)15-24(40)36-30-12-18-9-19(13-30)11-29(31,10-18)16-30/h4-5,8,14,17-20H,3,6-7,9-13,15-16H2,1-2H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t18?,19?,20-,29?,30?/m0/s1
InChIKeyHCEJOWXSDNRCRK-ZXLWVXDOSA-N
MW611.68 g/mol
LogP0.98
Rot. Bonds12

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

(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide (PubChem CID 168932429) has the molecular formula C30H38FN7O6 and a molecular weight of 611.68 g/mol. Its IUPAC name is (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide.

Molecular Properties

Compound Name(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
PubChem CID168932429
Molecular FormulaC30H38FN7O6
Molecular Weight611.68 g/mol
Exact Mass611.29
IUPAC Name(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(F)(C4)C2)C3)c1=O
InChIInChI=1S/C30H38FN7O6/c1-3-33-27(43)23(39)7-6-20(34-26(42)22-14-32-17-37(22)2)25(41)35-21-5-4-8-38(28(21)44)15-24(40)36-30-12-18-9-19(13-30)11-29(31,10-18)16-30/h4-5,8,14,17-20H,3,6-7,9-13,15-16H2,1-2H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t18?,19?,20-,29?,30?/m0/s1
InChIKeyHCEJOWXSDNRCRK-ZXLWVXDOSA-N
XLogP0.98
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 50.98
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 (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The IUPAC name of (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide (CID 168932429) is (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide.
What is the SMILES notation for (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The canonical SMILES for (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(F)(C4)C2)C3)c1=O.
What is the InChIKey of (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
The InChIKey is HCEJOWXSDNRCRK-ZXLWVXDOSA-N. The full InChI is InChI=1S/C30H38FN7O6/c1-3-33-27(43)23(39)7-6-20(34-26(42)22-14-32-17-37(22)2)25(41)35-21-5-4-8-38(28(21)44)15-24(40)36-30-12-18-9-19(13-30)11-29(31,10-18)16-30/h4-5,8,14,17-20H,3,6-7,9-13,15-16H2,1-2H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t18?,19?,20-,29?,30?/m0/s1.
What are the key properties of (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide?
(5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide has a molecular weight of 611.68 g/mol, XLogP of 0.98, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-N'-[1-[2-[(3-fluoro-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxohexanediamide is sourced from PubChem (CID 168932429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).