N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C35H33F5N6O6 — CID 137364954

IUPACN-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIInChI=1S/C35H33F5N6O6/c1-52-24-13-11-23(12-14-24)28(32(50)45-27(22-8-5-9-22)29(47)35(39,40)33(51)43-19-34(36,37)38)46-31(49)26(17-20-6-4-7-21(16-20)18-41)44-30(48)25-10-2-3-15-42-25/h2-4,6-7,10-16,22,26-28H,5,8-9,17,19H2,1H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t26-,27-,28-/m0/s1
InChIKeySRCALYWBRBXPTP-KCHLEUMXSA-N
MW728.68 g/mol
LogP3.33
Rot. Bonds15

About N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 137364954) has the molecular formula C35H33F5N6O6 and a molecular weight of 728.68 g/mol. Its IUPAC name is N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID137364954
Molecular FormulaC35H33F5N6O6
Molecular Weight728.68 g/mol
Exact Mass728.24
IUPAC NameN-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIInChI=1S/C35H33F5N6O6/c1-52-24-13-11-23(12-14-24)28(32(50)45-27(22-8-5-9-22)29(47)35(39,40)33(51)43-19-34(36,37)38)46-31(49)26(17-20-6-4-7-21(16-20)18-41)44-30(48)25-10-2-3-15-42-25/h2-4,6-7,10-16,22,26-28H,5,8-9,17,19H2,1H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t26-,27-,28-/m0/s1
InChIKeySRCALYWBRBXPTP-KCHLEUMXSA-N
XLogP3.33
TPSA179.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.68
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 137364954) is N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1.
What is the InChIKey of N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is SRCALYWBRBXPTP-KCHLEUMXSA-N. The full InChI is InChI=1S/C35H33F5N6O6/c1-52-24-13-11-23(12-14-24)28(32(50)45-27(22-8-5-9-22)29(47)35(39,40)33(51)43-19-34(36,37)38)46-31(49)26(17-20-6-4-7-21(16-20)18-41)44-30(48)25-10-2-3-15-42-25/h2-4,6-7,10-16,22,26-28H,5,8-9,17,19H2,1H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 728.68 g/mol, XLogP of 3.33, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137364954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).