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]cyclohexanecarboxamide

C38H48N4O6 — CID 6539343

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]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(N)=O
InChIInChI=1S/C38H48N4O6/c1-24(2)35(42-37(45)28-11-7-4-8-12-28)38(46)41-30(19-25-9-5-3-6-10-25)32(43)22-40-31(36(39)44)20-26-13-15-27(16-14-26)29-17-18-33-34(21-29)48-23-47-33/h3,5-6,9-10,13-18,21,24,28,30-32,35,40,43H,4,7-8,11-12,19-20,22-23H2,1-2H3,(H2,39,44)(H,41,46)(H,42,45)/t30-,31-,32-,35-/m0/s1
InChIKeyJKRGWHOQNLFCHN-ABVVNCBOSA-N
MW656.82 g/mol
LogP3.88
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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 6539343) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
PubChem CID6539343
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
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]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(N)=O
InChIInChI=1S/C38H48N4O6/c1-24(2)35(42-37(45)28-11-7-4-8-12-28)38(46)41-30(19-25-9-5-3-6-10-25)32(43)22-40-31(36(39)44)20-26-13-15-27(16-14-26)29-17-18-33-34(21-29)48-23-47-33/h3,5-6,9-10,13-18,21,24,28,30-32,35,40,43H,4,7-8,11-12,19-20,22-23H2,1-2H3,(H2,39,44)(H,41,46)(H,42,45)/t30-,31-,32-,35-/m0/s1
InChIKeyJKRGWHOQNLFCHN-ABVVNCBOSA-N
XLogP3.88
TPSA152.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.82
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]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-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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide (CID 6539343) 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]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide is CC(C)[C@H](NC(=O)C1CCCCC1)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]cyclohexanecarboxamide?
The InChIKey is JKRGWHOQNLFCHN-ABVVNCBOSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-24(2)35(42-37(45)28-11-7-4-8-12-28)38(46)41-30(19-25-9-5-3-6-10-25)32(43)22-40-31(36(39)44)20-26-13-15-27(16-14-26)29-17-18-33-34(21-29)48-23-47-33/h3,5-6,9-10,13-18,21,24,28,30-32,35,40,43H,4,7-8,11-12,19-20,22-23H2,1-2H3,(H2,39,44)(H,41,46)(H,42,45)/t30-,31-,32-,35-/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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide has a molecular weight of 656.82 g/mol, XLogP of 3.88, 15 rotatable bonds, 5 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-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 6539343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).