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

C31H36N2O3 — CID 118727683

IUPACmethyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CC(=O)OC)cc2)cc1
InChIInChI=1S/C31H36N2O3/c1-4-21(2)29(32)20-33(31(35)28-19-27(28)25-8-6-5-7-9-25)26-16-14-24(15-17-26)23-12-10-22(11-13-23)18-30(34)36-3/h5-17,21,27-29H,4,18-20,32H2,1-3H3/t21-,27-,28+,29+/m0/s1
InChIKeyBDERACRGFUVSBP-AGMJPXHESA-N
MW484.64 g/mol
LogP5.58
Rot. Bonds10

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

methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate (PubChem CID 118727683) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate
PubChem CID118727683
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Namemethyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CC(=O)OC)cc2)cc1
InChIInChI=1S/C31H36N2O3/c1-4-21(2)29(32)20-33(31(35)28-19-27(28)25-8-6-5-7-9-25)26-16-14-24(15-17-26)23-12-10-22(11-13-23)18-30(34)36-3/h5-17,21,27-29H,4,18-20,32H2,1-3H3/t21-,27-,28+,29+/m0/s1
InChIKeyBDERACRGFUVSBP-AGMJPXHESA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate (CID 118727683) is methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate?
The InChIKey is BDERACRGFUVSBP-AGMJPXHESA-N. The full InChI is InChI=1S/C31H36N2O3/c1-4-21(2)29(32)20-33(31(35)28-19-27(28)25-8-6-5-7-9-25)26-16-14-24(15-17-26)23-12-10-22(11-13-23)18-30(34)36-3/h5-17,21,27-29H,4,18-20,32H2,1-3H3/t21-,27-,28+,29+/m0/s1.
What are the key properties of methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate?
methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate has a molecular weight of 484.64 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate is sourced from PubChem (CID 118727683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).