N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C33H32Cl2F5N5O6 — CID 137364874

IUPACN-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C33H32Cl2F5N5O6/c1-17(2)25(27(46)33(39,40)31(50)42-16-32(36,37)38)44-30(49)26(19-8-10-20(51-3)11-9-19)45-29(48)24(15-18-7-12-21(34)22(35)14-18)43-28(47)23-6-4-5-13-41-23/h4-14,17,24-26H,15-16H2,1-3H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t24-,25-,26-/m0/s1
InChIKeyQGZDOZMVSFIRFV-GSDHBNRESA-N
MW760.54 g/mol
LogP4.62
Rot. Bonds15

About N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 137364874) has the molecular formula C33H32Cl2F5N5O6 and a molecular weight of 760.54 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID137364874
Molecular FormulaC33H32Cl2F5N5O6
Molecular Weight760.54 g/mol
Exact Mass759.16
IUPAC NameN-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C33H32Cl2F5N5O6/c1-17(2)25(27(46)33(39,40)31(50)42-16-32(36,37)38)44-30(49)26(19-8-10-20(51-3)11-9-19)45-29(48)24(15-18-7-12-21(34)22(35)14-18)43-28(47)23-6-4-5-13-41-23/h4-14,17,24-26H,15-16H2,1-3H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t24-,25-,26-/m0/s1
InChIKeyQGZDOZMVSFIRFV-GSDHBNRESA-N
XLogP4.62
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.54
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 137364874) is N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is QGZDOZMVSFIRFV-GSDHBNRESA-N. The full InChI is InChI=1S/C33H32Cl2F5N5O6/c1-17(2)25(27(46)33(39,40)31(50)42-16-32(36,37)38)44-30(49)26(19-8-10-20(51-3)11-9-19)45-29(48)24(15-18-7-12-21(34)22(35)14-18)43-28(47)23-6-4-5-13-41-23/h4-14,17,24-26H,15-16H2,1-3H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 760.54 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dichlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137364874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).