N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide

C34H37ClF3N5O6 — CID 137365734

IUPACN-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2ccccn2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H37ClF3N5O6/c1-20(2)27(29(44)34(36,37)38)42-33(48)28(21-13-15-24(49-3)16-14-21)43-32(47)26(41-30(45)22-9-8-10-23(35)19-22)12-5-7-18-40-31(46)25-11-4-6-17-39-25/h4,6,8-11,13-17,19-20,26-28H,5,7,12,18H2,1-3H3,(H,40,46)(H,41,45)(H,42,48)(H,43,47)/t26-,27-,28-/m0/s1
InChIKeyYCBREUVIWIRSHX-KCHLEUMXSA-N
MW704.15 g/mol
LogP4.57
Rot. Bonds16

About N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide

N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide (PubChem CID 137365734) has the molecular formula C34H37ClF3N5O6 and a molecular weight of 704.15 g/mol. Its IUPAC name is N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide
PubChem CID137365734
Molecular FormulaC34H37ClF3N5O6
Molecular Weight704.15 g/mol
Exact Mass703.24
IUPAC NameN-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2ccccn2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H37ClF3N5O6/c1-20(2)27(29(44)34(36,37)38)42-33(48)28(21-13-15-24(49-3)16-14-21)43-32(47)26(41-30(45)22-9-8-10-23(35)19-22)12-5-7-18-40-31(46)25-11-4-6-17-39-25/h4,6,8-11,13-17,19-20,26-28H,5,7,12,18H2,1-3H3,(H,40,46)(H,41,45)(H,42,48)(H,43,47)/t26-,27-,28-/m0/s1
InChIKeyYCBREUVIWIRSHX-KCHLEUMXSA-N
XLogP4.57
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.15
LogP ≤ 54.57
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-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide (CID 137365734) is N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](CCCCNC(=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-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
The InChIKey is YCBREUVIWIRSHX-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H37ClF3N5O6/c1-20(2)27(29(44)34(36,37)38)42-33(48)28(21-13-15-24(49-3)16-14-21)43-32(47)26(41-30(45)22-9-8-10-23(35)19-22)12-5-7-18-40-31(46)25-11-4-6-17-39-25/h4,6,8-11,13-17,19-20,26-28H,5,7,12,18H2,1-3H3,(H,40,46)(H,41,45)(H,42,48)(H,43,47)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide has a molecular weight of 704.15 g/mol, XLogP of 4.57, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[(3-chlorobenzoyl)amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 137365734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).