(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid

C34H32F3N3O3 — CID 69495735

IUPAC(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid
SMILESCCc1cccc(CNC[C@@H](C(C(=O)O)c2ccc3oc(-c4ccc(F)cc4)nc3c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C34H32F3N3O3/c1-2-20-4-3-5-21(12-20)18-39-19-28(29(38)15-22-13-26(36)17-27(37)14-22)32(34(41)42)24-8-11-31-30(16-24)40-33(43-31)23-6-9-25(35)10-7-23/h3-14,16-17,28-29,32,39H,2,15,18-19,38H2,1H3,(H,41,42)/t28-,29+,32?/m1/s1
InChIKeyZDDHITOVSQLTIP-YPHHBYMXSA-N
MW587.64 g/mol
LogP6.62
Rot. Bonds12

About (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid

(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid (PubChem CID 69495735) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid
PubChem CID69495735
Molecular FormulaC34H32F3N3O3
Molecular Weight587.64 g/mol
Exact Mass587.24
IUPAC Name(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid
SMILESCCc1cccc(CNC[C@@H](C(C(=O)O)c2ccc3oc(-c4ccc(F)cc4)nc3c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C34H32F3N3O3/c1-2-20-4-3-5-21(12-20)18-39-19-28(29(38)15-22-13-26(36)17-27(37)14-22)32(34(41)42)24-8-11-31-30(16-24)40-33(43-31)23-6-9-25(35)10-7-23/h3-14,16-17,28-29,32,39H,2,15,18-19,38H2,1H3,(H,41,42)/t28-,29+,32?/m1/s1
InChIKeyZDDHITOVSQLTIP-YPHHBYMXSA-N
XLogP6.62
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 69323866
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
CID 68610396
(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid
CID 69495497
4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine
CID 141091432
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 21086636
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
CID 69323634
5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate
CID 140519232
(4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 91342023
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate
CID 10372035

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid?
The IUPAC name of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid (CID 69495735) is (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid.
What is the SMILES notation for (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid?
The canonical SMILES for (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid is CCc1cccc(CNC[C@@H](C(C(=O)O)c2ccc3oc(-c4ccc(F)cc4)nc3c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid?
The InChIKey is ZDDHITOVSQLTIP-YPHHBYMXSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c1-2-20-4-3-5-21(12-20)18-39-19-28(29(38)15-22-13-26(36)17-27(37)14-22)32(34(41)42)24-8-11-31-30(16-24)40-33(43-31)23-6-9-25(35)10-7-23/h3-14,16-17,28-29,32,39H,2,15,18-19,38H2,1H3,(H,41,42)/t28-,29+,32?/m1/s1.
What are the key properties of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid?
(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid has a molecular weight of 587.64 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid is sourced from PubChem (CID 69495735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).