N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane

C27H40N4O3 — CID 143813357

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane
SMILESCC.CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc3ccccc3)cc2o1
InChIInChI=1S/C25H34N4O3.C2H6/c1-5-28(4)25-27-21-12-11-19(14-23(21)32-25)24(31)29(15-17(2)3)16-22(30)20(26)13-18-9-7-6-8-10-18;1-2/h6-12,14,17,20,22,30H,5,13,15-16,26H2,1-4H3;1-2H3/t20-,22+;/m0./s1
InChIKeyBIFZOIAKOCHLJP-IKGOIYPNSA-N
MW468.64 g/mol
LogP4.34
Rot. Bonds10

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane (PubChem CID 143813357) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane
PubChem CID143813357
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane
SMILESCC.CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc3ccccc3)cc2o1
InChIInChI=1S/C25H34N4O3.C2H6/c1-5-28(4)25-27-21-12-11-19(14-23(21)32-25)24(31)29(15-17(2)3)16-22(30)20(26)13-18-9-7-6-8-10-18;1-2/h6-12,14,17,20,22,30H,5,13,15-16,26H2,1-4H3;1-2H3/t20-,22+;/m0./s1
InChIKeyBIFZOIAKOCHLJP-IKGOIYPNSA-N
XLogP4.34
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane (CID 143813357) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane is CC.CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc3ccccc3)cc2o1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane?
The InChIKey is BIFZOIAKOCHLJP-IKGOIYPNSA-N. The full InChI is InChI=1S/C25H34N4O3.C2H6/c1-5-28(4)25-27-21-12-11-19(14-23(21)32-25)24(31)29(15-17(2)3)16-22(30)20(26)13-18-9-7-6-8-10-18;1-2/h6-12,14,17,20,22,30H,5,13,15-16,26H2,1-4H3;1-2H3/t20-,22+;/m0./s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane has a molecular weight of 468.64 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-[ethyl(methyl)amino]-N-(2-methylpropyl)-1,3-benzoxazole-6-carboxamide;ethane is sourced from PubChem (CID 143813357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).