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

C36H42N6O4 — CID 6539269

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O
InChIInChI=1S/C36H42N6O4/c1-23(2)33(42-35(45)29-13-6-7-18-39-29)36(46)41-30(19-24-9-4-3-5-10-24)32(43)22-40-31(34(38)44)20-25-14-16-26(17-15-25)27-11-8-12-28(37)21-27/h3-18,21,23,30-33,40,43H,19-20,22,37H2,1-2H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,33-/m0/s1
InChIKeyWZWJMQITDGALOZ-YRCZKMHPSA-N
MW622.77 g/mol
LogP2.86
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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-[4-(3-aminophenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539269) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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-[4-(3-aminophenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539269
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O
InChIInChI=1S/C36H42N6O4/c1-23(2)33(42-35(45)29-13-6-7-18-39-29)36(46)41-30(19-24-9-4-3-5-10-24)32(43)22-40-31(34(38)44)20-25-14-16-26(17-15-25)27-11-8-12-28(37)21-27/h3-18,21,23,30-33,40,43H,19-20,22,37H2,1-2H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,33-/m0/s1
InChIKeyWZWJMQITDGALOZ-YRCZKMHPSA-N
XLogP2.86
TPSA172.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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-[4-(3-aminophenyl)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-[4-(3-aminophenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539269) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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-[4-(3-aminophenyl)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-[4-(3-aminophenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-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](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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 WZWJMQITDGALOZ-YRCZKMHPSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23(2)33(42-35(45)29-13-6-7-18-39-29)36(46)41-30(19-24-9-4-3-5-10-24)32(43)22-40-31(34(38)44)20-25-14-16-26(17-15-25)27-11-8-12-28(37)21-27/h3-18,21,23,30-33,40,43H,19-20,22,37H2,1-2H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,33-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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-[4-(3-aminophenyl)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 622.77 g/mol, XLogP of 2.86, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(3-aminophenyl)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 6539269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).