[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate

C30H31ClN2O3 — CID 67606679

IUPAC[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C30H31ClN2O3/c1-5-23-10-6-7-12-26(23)28(34)36-30(3,4)29(35)33-20(2)27(18-21-13-15-25(31)16-14-21)24-11-8-9-22(17-24)19-32/h6-17,20,27H,5,18H2,1-4H3,(H,33,35)/t20-,27+/m0/s1
InChIKeyDPRCMCJUNUBESB-CCLHPLFOSA-N
MW503.04 g/mol
LogP6.24
Rot. Bonds9

About [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate (PubChem CID 67606679) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate.

Molecular Properties

Compound Name[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate
PubChem CID67606679
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C30H31ClN2O3/c1-5-23-10-6-7-12-26(23)28(34)36-30(3,4)29(35)33-20(2)27(18-21-13-15-25(31)16-14-21)24-11-8-9-22(17-24)19-32/h6-17,20,27H,5,18H2,1-4H3,(H,33,35)/t20-,27+/m0/s1
InChIKeyDPRCMCJUNUBESB-CCLHPLFOSA-N
XLogP6.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 25033266
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate
CID 67606470
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate
CID 67606862
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
CID 67609570
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
CID 25033585
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67607600
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 25032437

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate?
The IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate (CID 67606679) is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate.
What is the SMILES notation for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate?
The canonical SMILES for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate is CCc1ccccc1C(=O)OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate?
The InChIKey is DPRCMCJUNUBESB-CCLHPLFOSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-5-23-10-6-7-12-26(23)28(34)36-30(3,4)29(35)33-20(2)27(18-21-13-15-25(31)16-14-21)24-11-8-9-22(17-24)19-32/h6-17,20,27H,5,18H2,1-4H3,(H,33,35)/t20-,27+/m0/s1.
What are the key properties of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate?
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate has a molecular weight of 503.04 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate is sourced from PubChem (CID 67606679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).