[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid

C32H35N3O4 — CID 67407702

IUPAC[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
SMILESCOc1cccc(-c2ccc(C[C@@H](C[C@H](O)[C@@H](N)Cc3ccccc3)N(Cc3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C32H35N3O4/c1-39-31-14-8-13-29(34-31)26-17-15-24(16-18-26)19-27(35(32(37)38)22-25-11-6-3-7-12-25)21-30(36)28(33)20-23-9-4-2-5-10-23/h2-18,27-28,30,36H,19-22,33H2,1H3,(H,37,38)/t27-,28-,30-/m0/s1
InChIKeyJBTVUKUUMSFWPJ-XEVVZDEMSA-N
MW525.65 g/mol
LogP5.17
Rot. Bonds12

About [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid

[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid (PubChem CID 67407702) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
PubChem CID67407702
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
SMILESCOc1cccc(-c2ccc(C[C@@H](C[C@H](O)[C@@H](N)Cc3ccccc3)N(Cc3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C32H35N3O4/c1-39-31-14-8-13-29(34-31)26-17-15-24(16-18-26)19-27(35(32(37)38)22-25-11-6-3-7-12-25)21-30(36)28(33)20-23-9-4-2-5-10-23/h2-18,27-28,30,36H,19-22,33H2,1H3,(H,37,38)/t27-,28-,30-/m0/s1
InChIKeyJBTVUKUUMSFWPJ-XEVVZDEMSA-N
XLogP5.17
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid with MolForge

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Related Compounds

[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
CID 67407854
2-amino-1-(6-methoxy-2-pyridinyl)-3-phenylpropan-1-ol
CID 103347781
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
CID 86726193
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide
CID 67407217
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid
CID 123535046
[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] carbamate
CID 69257317
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087
2-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-4-(6-methoxy-2-pyridinyl)phenol
CID 135971339
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
The IUPAC name of [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid (CID 67407702) is [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid is COc1cccc(-c2ccc(C[C@@H](C[C@H](O)[C@@H](N)Cc3ccccc3)N(Cc3ccccc3)C(=O)O)cc2)n1.
What is the InChIKey of [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
The InChIKey is JBTVUKUUMSFWPJ-XEVVZDEMSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-39-31-14-8-13-29(34-31)26-17-15-24(16-18-26)19-27(35(32(37)38)22-25-11-6-3-7-12-25)21-30(36)28(33)20-23-9-4-2-5-10-23/h2-18,27-28,30,36H,19-22,33H2,1H3,(H,37,38)/t27-,28-,30-/m0/s1.
What are the key properties of [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid has a molecular weight of 525.65 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 67407702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).