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

C31H38F3N7O6 — CID 166455352

IUPAC(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)c1=O
InChIInChI=1S/C31H38F3N7O6/c1-3-36-27(46)23(42)7-6-20(37-26(45)22-14-35-17-40(22)2)25(44)38-21-5-4-8-41(28(21)47)15-24(43)39-30-12-18-9-19(13-30)11-29(10-18,16-30)31(32,33)34/h4-5,8,14,17-20H,3,6-7,9-13,15-16H2,1-2H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)/t18?,19?,20-,29?,30?/m0/s1
InChIKeyMFDXTSHGJSYPDS-ZXLWVXDOSA-N
MW661.68 g/mol
LogP1.82
Rot. Bonds12

About (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)-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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide (PubChem CID 166455352) has the molecular formula C31H38F3N7O6 and a molecular weight of 661.68 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-(trifluoromethyl)-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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide
PubChem CID166455352
Molecular FormulaC31H38F3N7O6
Molecular Weight661.68 g/mol
Exact Mass661.28
IUPAC Name(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)c1=O
InChIInChI=1S/C31H38F3N7O6/c1-3-36-27(46)23(42)7-6-20(37-26(45)22-14-35-17-40(22)2)25(44)38-21-5-4-8-41(28(21)47)15-24(43)39-30-12-18-9-19(13-30)11-29(10-18,16-30)31(32,33)34/h4-5,8,14,17-20H,3,6-7,9-13,15-16H2,1-2H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)/t18?,19?,20-,29?,30?/m0/s1
InChIKeyMFDXTSHGJSYPDS-ZXLWVXDOSA-N
XLogP1.82
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.68
LogP ≤ 51.82
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-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)-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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide (CID 166455352) is (5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(C2)CC(C(F)(F)F)(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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide?
The InChIKey is MFDXTSHGJSYPDS-ZXLWVXDOSA-N. The full InChI is InChI=1S/C31H38F3N7O6/c1-3-36-27(46)23(42)7-6-20(37-26(45)22-14-35-17-40(22)2)25(44)38-21-5-4-8-41(28(21)47)15-24(43)39-30-12-18-9-19(13-30)11-29(10-18,16-30)31(32,33)34/h4-5,8,14,17-20H,3,6-7,9-13,15-16H2,1-2H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)/t18?,19?,20-,29?,30?/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-(trifluoromethyl)-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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 661.68 g/mol, XLogP of 1.82, 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-(trifluoromethyl)-1-adamantyl]amino]ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 166455352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).