[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate

C31H39F2N5O3S — CID 69495473

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)CCC(=O)Nc2nnc(CC3CCCC3)s2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H39F2N5O3S/c1-2-20-8-5-9-22(12-20)18-35-19-27(26(34)15-23-13-24(32)17-25(33)14-23)41-30(40)11-10-28(39)36-31-38-37-29(42-31)16-21-6-3-4-7-21/h5,8-9,12-14,17,21,26-27,35H,2-4,6-7,10-11,15-16,18-19,34H2,1H3,(H,36,38,39)/t26-,27+/m0/s1
InChIKeyBKVZKTVNOZCONY-RRPNLBNLSA-N
MW599.75 g/mol
LogP5.10
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate (PubChem CID 69495473) has the molecular formula C31H39F2N5O3S and a molecular weight of 599.75 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
PubChem CID69495473
Molecular FormulaC31H39F2N5O3S
Molecular Weight599.75 g/mol
Exact Mass599.27
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)CCC(=O)Nc2nnc(CC3CCCC3)s2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H39F2N5O3S/c1-2-20-8-5-9-22(12-20)18-35-19-27(26(34)15-23-13-24(32)17-25(33)14-23)41-30(40)11-10-28(39)36-31-38-37-29(42-31)16-21-6-3-4-7-21/h5,8-9,12-14,17,21,26-27,35H,2-4,6-7,10-11,15-16,18-19,34H2,1H3,(H,36,38,39)/t26-,27+/m0/s1
InChIKeyBKVZKTVNOZCONY-RRPNLBNLSA-N
XLogP5.10
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide
CID 69320373
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
CID 69317487
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
CID 69320776
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
CID 58998859
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 68608468
[(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
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 140519223

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate (CID 69495473) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate is CCc1cccc(CNC[C@@H](OC(=O)CCC(=O)Nc2nnc(CC3CCCC3)s2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
The InChIKey is BKVZKTVNOZCONY-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H39F2N5O3S/c1-2-20-8-5-9-22(12-20)18-35-19-27(26(34)15-23-13-24(32)17-25(33)14-23)41-30(40)11-10-28(39)36-31-38-37-29(42-31)16-21-6-3-4-7-21/h5,8-9,12-14,17,21,26-27,35H,2-4,6-7,10-11,15-16,18-19,34H2,1H3,(H,36,38,39)/t26-,27+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate has a molecular weight of 599.75 g/mol, XLogP of 5.10, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 69495473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).