N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C37H48N4O4 — CID 6539327

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C37H48N4O4/c1-25(2)34(41-36(44)30-16-10-5-11-17-30)37(45)40-31(22-26-12-6-3-7-13-26)33(42)24-39-32(35(38)43)23-27-18-20-29(21-19-27)28-14-8-4-9-15-28/h3-4,6-9,12-15,18-21,25,30-34,39,42H,5,10-11,16-17,22-24H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t31-,32-,33-,34-/m0/s1
InChIKeyQLNUTDSZBDRWDH-CUPIEXAXSA-N
MW612.82 g/mol
LogP4.15
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 6539327) has the molecular formula C37H48N4O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID6539327
Molecular FormulaC37H48N4O4
Molecular Weight612.82 g/mol
Exact Mass612.37
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C37H48N4O4/c1-25(2)34(41-36(44)30-16-10-5-11-17-30)37(45)40-31(22-26-12-6-3-7-13-26)33(42)24-39-32(35(38)43)23-27-18-20-29(21-19-27)28-14-8-4-9-15-28/h3-4,6-9,12-15,18-21,25,30-34,39,42H,5,10-11,16-17,22-24H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t31-,32-,33-,34-/m0/s1
InChIKeyQLNUTDSZBDRWDH-CUPIEXAXSA-N
XLogP4.15
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 6539327) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is QLNUTDSZBDRWDH-CUPIEXAXSA-N. The full InChI is InChI=1S/C37H48N4O4/c1-25(2)34(41-36(44)30-16-10-5-11-17-30)37(45)40-31(22-26-12-6-3-7-13-26)33(42)24-39-32(35(38)43)23-27-18-20-29(21-19-27)28-14-8-4-9-15-28/h3-4,6-9,12-15,18-21,25,30-34,39,42H,5,10-11,16-17,22-24H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t31-,32-,33-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 612.82 g/mol, XLogP of 4.15, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 6539327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).