N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide

C33H35ClF3N5O6 — CID 137365717

IUPACN-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C33H35ClF3N5O6/c1-19(2)26(28(43)33(35,36)37)41-32(47)27(20-12-14-23(48-3)15-13-20)42-31(46)25(40-29(44)21-8-6-9-22(34)18-21)11-7-17-39-30(45)24-10-4-5-16-38-24/h4-6,8-10,12-16,18-19,25-27H,7,11,17H2,1-3H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/t25-,26-,27-/m0/s1
InChIKeySUPFOBMMOQMXSG-QKDODKLFSA-N
MW690.12 g/mol
LogP4.18
Rot. Bonds15

About N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide

N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide (PubChem CID 137365717) has the molecular formula C33H35ClF3N5O6 and a molecular weight of 690.12 g/mol. Its IUPAC name is N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide
PubChem CID137365717
Molecular FormulaC33H35ClF3N5O6
Molecular Weight690.12 g/mol
Exact Mass689.22
IUPAC NameN-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C33H35ClF3N5O6/c1-19(2)26(28(43)33(35,36)37)41-32(47)27(20-12-14-23(48-3)15-13-20)42-31(46)25(40-29(44)21-8-6-9-22(34)18-21)11-7-17-39-30(45)24-10-4-5-16-38-24/h4-6,8-10,12-16,18-19,25-27H,7,11,17H2,1-3H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/t25-,26-,27-/m0/s1
InChIKeySUPFOBMMOQMXSG-QKDODKLFSA-N
XLogP4.18
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.12
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide?
The IUPAC name of N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide (CID 137365717) is N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide?
The InChIKey is SUPFOBMMOQMXSG-QKDODKLFSA-N. The full InChI is InChI=1S/C33H35ClF3N5O6/c1-19(2)26(28(43)33(35,36)37)41-32(47)27(20-12-14-23(48-3)15-13-20)42-31(46)25(40-29(44)21-8-6-9-22(34)18-21)11-7-17-39-30(45)24-10-4-5-16-38-24/h4-6,8-10,12-16,18-19,25-27H,7,11,17H2,1-3H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide?
N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide has a molecular weight of 690.12 g/mol, XLogP of 4.18, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[(3-chlorobenzoyl)amino]-5-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-5-oxopentyl]pyridine-2-carboxamide is sourced from PubChem (CID 137365717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).