N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C31H34BrN5O5 — CID 6539228

IUPACN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
InChIKeyIHPVIBYQMOQUGA-YCVJPRETSA-N
MW636.55 g/mol
LogP3.24
Rot. Bonds14

About N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539228) has the molecular formula C31H34BrN5O5 and a molecular weight of 636.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539228
Molecular FormulaC31H34BrN5O5
Molecular Weight636.55 g/mol
Exact Mass635.17
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
InChIKeyIHPVIBYQMOQUGA-YCVJPRETSA-N
XLogP3.24
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.55
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539228) is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is IHPVIBYQMOQUGA-YCVJPRETSA-N. The full InChI is InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 636.55 g/mol, XLogP of 3.24, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-[(4-cyanophenyl)methylamino]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).