(2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide

C41H48N4O4 — CID 54566646

IUPAC(2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESCN(C(=O)COC[C@H]1CCCN1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C41H48N4O4/c1-44(39(46)30-49-29-36-19-12-25-42-36)38(28-33-20-22-35(23-21-33)34-17-10-5-11-18-34)41(48)45(2)37(27-32-15-8-4-9-16-32)40(47)43-26-24-31-13-6-3-7-14-31/h3-11,13-18,20-23,36-38,42H,12,19,24-30H2,1-2H3,(H,43,47)/t36-,37-,38-/m1/s1
InChIKeyZUHBQEYNTRXPAW-UJTUJTOWSA-N
MW660.86 g/mol
LogP4.92
Rot. Bonds16

About (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide

(2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 54566646) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
PubChem CID54566646
Molecular FormulaC41H48N4O4
Molecular Weight660.86 g/mol
Exact Mass660.37
IUPAC Name(2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESCN(C(=O)COC[C@H]1CCCN1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C41H48N4O4/c1-44(39(46)30-49-29-36-19-12-25-42-36)38(28-33-20-22-35(23-21-33)34-17-10-5-11-18-34)41(48)45(2)37(27-32-15-8-4-9-16-32)40(47)43-26-24-31-13-6-3-7-14-31/h3-11,13-18,20-23,36-38,42H,12,19,24-30H2,1-2H3,(H,43,47)/t36-,37-,38-/m1/s1
InChIKeyZUHBQEYNTRXPAW-UJTUJTOWSA-N
XLogP4.92
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.86
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide (CID 54566646) is (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide is CN(C(=O)COC[C@H]1CCCN1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
The InChIKey is ZUHBQEYNTRXPAW-UJTUJTOWSA-N. The full InChI is InChI=1S/C41H48N4O4/c1-44(39(46)30-49-29-36-19-12-25-42-36)38(28-33-20-22-35(23-21-33)34-17-10-5-11-18-34)41(48)45(2)37(27-32-15-8-4-9-16-32)40(47)43-26-24-31-13-6-3-7-14-31/h3-11,13-18,20-23,36-38,42H,12,19,24-30H2,1-2H3,(H,43,47)/t36-,37-,38-/m1/s1.
What are the key properties of (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide?
(2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 660.86 g/mol, XLogP of 4.92, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(2R)-2-[methyl-[2-[[(2R)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 54566646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).