[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid

C32H35N3O3 — CID 67407854

IUPAC[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
SMILESCc1ccnc(-c2ccc(C[C@@H]([C@@H](O)C[C@@H](N)Cc3ccccc3)N(Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C32H35N3O3/c1-23-16-17-34-29(18-23)27-14-12-25(13-15-27)20-30(35(32(37)38)22-26-10-6-3-7-11-26)31(36)21-28(33)19-24-8-4-2-5-9-24/h2-18,28,30-31,36H,19-22,33H2,1H3,(H,37,38)/t28-,30-,31-/m0/s1
InChIKeySNLWBAPHSIAQFR-ASVWTAOFSA-N
MW509.65 g/mol
LogP5.47
Rot. Bonds11

About [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid

[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid (PubChem CID 67407854) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
PubChem CID67407854
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
SMILESCc1ccnc(-c2ccc(C[C@@H]([C@@H](O)C[C@@H](N)Cc3ccccc3)N(Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C32H35N3O3/c1-23-16-17-34-29(18-23)27-14-12-25(13-15-27)20-30(35(32(37)38)22-26-10-6-3-7-11-26)31(36)21-28(33)19-24-8-4-2-5-9-24/h2-18,28,30-31,36H,19-22,33H2,1H3,(H,37,38)/t28-,30-,31-/m0/s1
InChIKeySNLWBAPHSIAQFR-ASVWTAOFSA-N
XLogP5.47
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
[(2S,4S,5S)-5-amino-4-hydroxy-1-[4-(6-methoxy-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid
CID 67407702
[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792564
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
CID 86726193
[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid
CID 66832207
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726194
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087
(2S)-2-amino-3-[4-(4-methoxy-2-pyridinyl)phenyl]propanoic acid
CID 172529534
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
The IUPAC name of [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid (CID 67407854) is [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid is Cc1ccnc(-c2ccc(C[C@@H]([C@@H](O)C[C@@H](N)Cc3ccccc3)N(Cc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
The InChIKey is SNLWBAPHSIAQFR-ASVWTAOFSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-23-16-17-34-29(18-23)27-14-12-25(13-15-27)20-30(35(32(37)38)22-26-10-6-3-7-11-26)31(36)21-28(33)19-24-8-4-2-5-9-24/h2-18,28,30-31,36H,19-22,33H2,1H3,(H,37,38)/t28-,30-,31-/m0/s1.
What are the key properties of [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid?
[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid has a molecular weight of 509.65 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(4-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 67407854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).