(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

C28H40N4O2 — CID 11648369

IUPAC(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C28H40N4O2/c1-22(29-3)27(33)30-23(2)28(34)32-18-10-15-26(32)21-31(19-16-24-11-6-4-7-12-24)20-17-25-13-8-5-9-14-25/h4-9,11-14,22-23,26,29H,10,15-21H2,1-3H3,(H,30,33)/t22-,23-,26+/m1/s1
InChIKeyFPABWCRPKJBOKL-PLXFJCCSSA-N
MW464.65 g/mol
LogP2.88
Rot. Bonds12

About (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (PubChem CID 11648369) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
PubChem CID11648369
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C28H40N4O2/c1-22(29-3)27(33)30-23(2)28(34)32-18-10-15-26(32)21-31(19-16-24-11-6-4-7-12-24)20-17-25-13-8-5-9-14-25/h4-9,11-14,22-23,26,29H,10,15-21H2,1-3H3,(H,30,33)/t22-,23-,26+/m1/s1
InChIKeyFPABWCRPKJBOKL-PLXFJCCSSA-N
XLogP2.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (CID 11648369) is (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The InChIKey is FPABWCRPKJBOKL-PLXFJCCSSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-22(29-3)27(33)30-23(2)28(34)32-18-10-15-26(32)21-31(19-16-24-11-6-4-7-12-24)20-17-25-13-8-5-9-14-25/h4-9,11-14,22-23,26,29H,10,15-21H2,1-3H3,(H,30,33)/t22-,23-,26+/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide has a molecular weight of 464.65 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 11648369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).