N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C37H41N5O6 — CID 6539336

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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(-c2ccc3c(c2)OCO3)cc1)C(N)=O
InChIInChI=1S/C37H41N5O6/c1-23(2)34(42-36(45)28-10-6-7-17-39-28)37(46)41-29(18-24-8-4-3-5-9-24)31(43)21-40-30(35(38)44)19-25-11-13-26(14-12-25)27-15-16-32-33(20-27)48-22-47-32/h3-17,20,23,29-31,34,40,43H,18-19,21-22H2,1-2H3,(H2,38,44)(H,41,46)(H,42,45)/t29-,30-,31-,34-/m0/s1
InChIKeyHRJWQNXZOPGOGK-MEROQGEASA-N
MW651.76 g/mol
LogP3.01
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539336) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539336
Molecular FormulaC37H41N5O6
Molecular Weight651.76 g/mol
Exact Mass651.31
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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(-c2ccc3c(c2)OCO3)cc1)C(N)=O
InChIInChI=1S/C37H41N5O6/c1-23(2)34(42-36(45)28-10-6-7-17-39-28)37(46)41-29(18-24-8-4-3-5-9-24)31(43)21-40-30(35(38)44)19-25-11-13-26(14-12-25)27-15-16-32-33(20-27)48-22-47-32/h3-17,20,23,29-31,34,40,43H,18-19,21-22H2,1-2H3,(H2,38,44)(H,41,46)(H,42,45)/t29-,30-,31-,34-/m0/s1
InChIKeyHRJWQNXZOPGOGK-MEROQGEASA-N
XLogP3.01
TPSA164.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539336) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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(-c2ccc3c(c2)OCO3)cc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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 HRJWQNXZOPGOGK-MEROQGEASA-N. The full InChI is InChI=1S/C37H41N5O6/c1-23(2)34(42-36(45)28-10-6-7-17-39-28)37(46)41-29(18-24-8-4-3-5-9-24)31(43)21-40-30(35(38)44)19-25-11-13-26(14-12-25)27-15-16-32-33(20-27)48-22-47-32/h3-17,20,23,29-31,34,40,43H,18-19,21-22H2,1-2H3,(H2,38,44)(H,41,46)(H,42,45)/t29-,30-,31-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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 651.76 g/mol, XLogP of 3.01, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)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 6539336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).