[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

C29H34N2O3 — CID 10504093

IUPAC[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESCC(C)[C@@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N2O3/c1-21(2)26(25-18-12-7-13-19-25)34-28(33)31-29(4,20-23-14-8-5-9-15-23)27(32)30-22(3)24-16-10-6-11-17-24/h5-19,21-22,26H,20H2,1-4H3,(H,30,32)(H,31,33)/t22-,26+,29+/m0/s1
InChIKeyBDGXZMAYXTZKCG-GZWANVBQSA-N
MW458.60 g/mol
LogP5.99
Rot. Bonds9

About [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (PubChem CID 10504093) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
PubChem CID10504093
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESCC(C)[C@@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N2O3/c1-21(2)26(25-18-12-7-13-19-25)34-28(33)31-29(4,20-23-14-8-5-9-15-23)27(32)30-22(3)24-16-10-6-11-17-24/h5-19,21-22,26H,20H2,1-4H3,(H,30,32)(H,31,33)/t22-,26+,29+/m0/s1
InChIKeyBDGXZMAYXTZKCG-GZWANVBQSA-N
XLogP5.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The IUPAC name of [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (CID 10504093) is [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is CC(C)[C@@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The InChIKey is BDGXZMAYXTZKCG-GZWANVBQSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-21(2)26(25-18-12-7-13-19-25)34-28(33)31-29(4,20-23-14-8-5-9-15-23)27(32)30-22(3)24-16-10-6-11-17-24/h5-19,21-22,26H,20H2,1-4H3,(H,30,32)(H,31,33)/t22-,26+,29+/m0/s1.
What are the key properties of [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10504093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).