methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate

C23H29N3O3 — CID 44577285

IUPACmethyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N(C)[C@@H](CN1CCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-25(20(17-26-15-9-10-16-26)18-11-5-3-6-12-18)22(27)21(24-23(28)29-2)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,24,28)/t20-,21-/m0/s1
InChIKeyMJGQBRUMQSZKOW-SFTDATJTSA-N
MW395.50 g/mol
LogP3.38
Rot. Bonds7

About methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 44577285) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID44577285
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N(C)[C@@H](CN1CCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-25(20(17-26-15-9-10-16-26)18-11-5-3-6-12-18)22(27)21(24-23(28)29-2)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,24,28)/t20-,21-/m0/s1
InChIKeyMJGQBRUMQSZKOW-SFTDATJTSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 44577285) is methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N(C)[C@@H](CN1CCCC1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is MJGQBRUMQSZKOW-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(20(17-26-15-9-10-16-26)18-11-5-3-6-12-18)22(27)21(24-23(28)29-2)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,24,28)/t20-,21-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 44577285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).