(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide

C36H48N4O5S — CID 54115555

IUPAC(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide
SMILESCN(C(=O)COC[C@@H]1CCCN1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCC(C)(C)CO
InChIInChI=1S/C36H48N4O5S/c1-36(2,25-41)24-38-34(43)31(21-30-13-9-19-46-30)40(4)35(44)32(39(3)33(42)23-45-22-29-12-8-18-37-29)20-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h5-7,9-11,13-17,19,29,31-32,37,41H,8,12,18,20-25H2,1-4H3,(H,38,43)/t29-,31+,32+/m0/s1
InChIKeyNKCASXUUVSNJJG-JIZBBPSKSA-N
MW648.87 g/mol
LogP3.76
Rot. Bonds16

About (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide

(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide (PubChem CID 54115555) has the molecular formula C36H48N4O5S and a molecular weight of 648.87 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide
PubChem CID54115555
Molecular FormulaC36H48N4O5S
Molecular Weight648.87 g/mol
Exact Mass648.33
IUPAC Name(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide
SMILESCN(C(=O)COC[C@@H]1CCCN1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCC(C)(C)CO
InChIInChI=1S/C36H48N4O5S/c1-36(2,25-41)24-38-34(43)31(21-30-13-9-19-46-30)40(4)35(44)32(39(3)33(42)23-45-22-29-12-8-18-37-29)20-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h5-7,9-11,13-17,19,29,31-32,37,41H,8,12,18,20-25H2,1-4H3,(H,38,43)/t29-,31+,32+/m0/s1
InChIKeyNKCASXUUVSNJJG-JIZBBPSKSA-N
XLogP3.76
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.87
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide with MolForge

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Related Compounds

N-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 20827545
(2R)-N-methyl-N-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 59057300
N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide
CID 20827566
N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 20827530
(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide
CID 59057301
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037465
(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 54244155
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22327165
(2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide
CID 54273797
N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide
CID 20827211
(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
CID 59057221
3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
CID 20827256

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide?
The IUPAC name of (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide (CID 54115555) is (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide?
The canonical SMILES for (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide is CN(C(=O)COC[C@@H]1CCCN1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCC(C)(C)CO.
What is the InChIKey of (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide?
The InChIKey is NKCASXUUVSNJJG-JIZBBPSKSA-N. The full InChI is InChI=1S/C36H48N4O5S/c1-36(2,25-41)24-38-34(43)31(21-30-13-9-19-46-30)40(4)35(44)32(39(3)33(42)23-45-22-29-12-8-18-37-29)20-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h5-7,9-11,13-17,19,29,31-32,37,41H,8,12,18,20-25H2,1-4H3,(H,38,43)/t29-,31+,32+/m0/s1.
What are the key properties of (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide?
(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide has a molecular weight of 648.87 g/mol, XLogP of 3.76, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 54115555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).