ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate

C31H36N2O3 — CID 118727685

IUPACethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C31H36N2O3/c1-4-21(3)29(32)20-33(30(34)28-19-27(28)24-9-7-6-8-10-24)26-17-15-23(16-18-26)22-11-13-25(14-12-22)31(35)36-5-2/h6-18,21,27-29H,4-5,19-20,32H2,1-3H3/t21-,27-,28+,29+/m0/s1
InChIKeyGOHJUGNDVLPAMF-AGMJPXHESA-N
MW484.64 g/mol
LogP6.04
Rot. Bonds10

About ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate

ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate (PubChem CID 118727685) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate
PubChem CID118727685
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Nameethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C31H36N2O3/c1-4-21(3)29(32)20-33(30(34)28-19-27(28)24-9-7-6-8-10-24)26-17-15-23(16-18-26)22-11-13-25(14-12-22)31(35)36-5-2/h6-18,21,27-29H,4-5,19-20,32H2,1-3H3/t21-,27-,28+,29+/m0/s1
InChIKeyGOHJUGNDVLPAMF-AGMJPXHESA-N
XLogP6.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate (CID 118727685) is ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate?
The InChIKey is GOHJUGNDVLPAMF-AGMJPXHESA-N. The full InChI is InChI=1S/C31H36N2O3/c1-4-21(3)29(32)20-33(30(34)28-19-27(28)24-9-7-6-8-10-24)26-17-15-23(16-18-26)22-11-13-25(14-12-22)31(35)36-5-2/h6-18,21,27-29H,4-5,19-20,32H2,1-3H3/t21-,27-,28+,29+/m0/s1.
What are the key properties of ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate?
ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate has a molecular weight of 484.64 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]benzoate is sourced from PubChem (CID 118727685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).