N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C37H43N5O4 — CID 6539273

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCc1ccc(-c2cccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)c2)cc1
InChIInChI=1S/C37H43N5O4/c1-24(2)34(42-36(45)30-14-7-8-19-39-30)37(46)41-31(21-26-10-5-4-6-11-26)33(43)23-40-32(35(38)44)22-27-12-9-13-29(20-27)28-17-15-25(3)16-18-28/h4-20,24,31-34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t31-,32-,33-,34-/m0/s1
InChIKeyGCBWBVFGRKXUJF-CUPIEXAXSA-N
MW621.78 g/mol
LogP3.59
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539273) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539273
Molecular FormulaC37H43N5O4
Molecular Weight621.78 g/mol
Exact Mass621.33
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCc1ccc(-c2cccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)c2)cc1
InChIInChI=1S/C37H43N5O4/c1-24(2)34(42-36(45)30-14-7-8-19-39-30)37(46)41-31(21-26-10-5-4-6-11-26)33(43)23-40-32(35(38)44)22-27-12-9-13-29(20-27)28-17-15-25(3)16-18-28/h4-20,24,31-34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t31-,32-,33-,34-/m0/s1
InChIKeyGCBWBVFGRKXUJF-CUPIEXAXSA-N
XLogP3.59
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539273) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is Cc1ccc(-c2cccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)c2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is GCBWBVFGRKXUJF-CUPIEXAXSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-24(2)34(42-36(45)30-14-7-8-19-39-30)37(46)41-31(21-26-10-5-4-6-11-26)33(43)23-40-32(35(38)44)22-27-12-9-13-29(20-27)28-17-15-25(3)16-18-28/h4-20,24,31-34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t31-,32-,33-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 3.59, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(4-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).