N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide

C34H33ClF7N5O7 — CID 137364952

IUPACN-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OC(F)F)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H33ClF7N5O7/c1-17(2)25(27(48)34(41,42)31(52)44-16-33(38,39)40)46-30(51)26(19-7-9-21(53-3)10-8-19)47-29(50)24(14-18-5-4-6-20(35)13-18)45-28(49)23-12-11-22(15-43-23)54-32(36)37/h4-13,15,17,24-26,32H,14,16H2,1-3H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)/t24-,25-,26-/m0/s1
InChIKeyXUNYPASOWOAWPG-GSDHBNRESA-N
MW792.10 g/mol
LogP4.57
Rot. Bonds17

About N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 137364952) has the molecular formula C34H33ClF7N5O7 and a molecular weight of 792.10 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID137364952
Molecular FormulaC34H33ClF7N5O7
Molecular Weight792.10 g/mol
Exact Mass791.20
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OC(F)F)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H33ClF7N5O7/c1-17(2)25(27(48)34(41,42)31(52)44-16-33(38,39)40)46-30(51)26(19-7-9-21(53-3)10-8-19)47-29(50)24(14-18-5-4-6-20(35)13-18)45-28(49)23-12-11-22(15-43-23)54-32(36)37/h4-13,15,17,24-26,32H,14,16H2,1-3H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)/t24-,25-,26-/m0/s1
InChIKeyXUNYPASOWOAWPG-GSDHBNRESA-N
XLogP4.57
TPSA164.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.10
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 137364952) is N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OC(F)F)cn2)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-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is XUNYPASOWOAWPG-GSDHBNRESA-N. The full InChI is InChI=1S/C34H33ClF7N5O7/c1-17(2)25(27(48)34(41,42)31(52)44-16-33(38,39)40)46-30(51)26(19-7-9-21(53-3)10-8-19)47-29(50)24(14-18-5-4-6-20(35)13-18)45-28(49)23-12-11-22(15-43-23)54-32(36)37/h4-13,15,17,24-26,32H,14,16H2,1-3H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 792.10 g/mol, XLogP of 4.57, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-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]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 137364952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).