N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide

C26H39N3O2S — CID 142628850

IUPACN-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
SMILESCC[C@H](C)[C@@H](CN(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1)N(C)C[C@@H](N)CS
InChIInChI=1S/C26H39N3O2S/c1-5-20(2)25(28(3)17-23(27)19-32)18-29(16-22-11-13-24(31-4)14-12-22)26(30)15-21-9-7-6-8-10-21/h6-14,20,23,25,32H,5,15-19,27H2,1-4H3/t20-,23+,25+/m0/s1
InChIKeyFQHXVAVSQGZFPK-QUURXOELSA-N
MW457.68 g/mol
LogP3.87
Rot. Bonds13

About N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide

N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide (PubChem CID 142628850) has the molecular formula C26H39N3O2S and a molecular weight of 457.68 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
PubChem CID142628850
Molecular FormulaC26H39N3O2S
Molecular Weight457.68 g/mol
Exact Mass457.28
IUPAC NameN-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
SMILESCC[C@H](C)[C@@H](CN(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1)N(C)C[C@@H](N)CS
InChIInChI=1S/C26H39N3O2S/c1-5-20(2)25(28(3)17-23(27)19-32)18-29(16-22-11-13-24(31-4)14-12-22)26(30)15-21-9-7-6-8-10-21/h6-14,20,23,25,32H,5,15-19,27H2,1-4H3/t20-,23+,25+/m0/s1
InChIKeyFQHXVAVSQGZFPK-QUURXOELSA-N
XLogP3.87
TPSA58.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.68
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
The IUPAC name of N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide (CID 142628850) is N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
The canonical SMILES for N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide is CC[C@H](C)[C@@H](CN(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1)N(C)C[C@@H](N)CS.
What is the InChIKey of N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
The InChIKey is FQHXVAVSQGZFPK-QUURXOELSA-N. The full InChI is InChI=1S/C26H39N3O2S/c1-5-20(2)25(28(3)17-23(27)19-32)18-29(16-22-11-13-24(31-4)14-12-22)26(30)15-21-9-7-6-8-10-21/h6-14,20,23,25,32H,5,15-19,27H2,1-4H3/t20-,23+,25+/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide has a molecular weight of 457.68 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 142628850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).