(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

C38H51N5O4S — CID 59057300

IUPAC(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
SMILESCN1CCCC1CCNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)COC[C@@H]1CCCN1
InChIInChI=1S/C38H51N5O4S/c1-41-22-8-13-32(41)19-21-40-37(45)34(25-33-14-9-23-48-33)43(3)38(46)35(42(2)36(44)27-47-26-31-12-7-20-39-31)24-28-15-17-30(18-16-28)29-10-5-4-6-11-29/h4-6,9-11,14-18,23,31-32,34-35,39H,7-8,12-13,19-22,24-27H2,1-3H3,(H,40,45)/t31-,32?,34+,35+/m0/s1
InChIKeyJDXZDXDAVLEILJ-PCOFLVRZSA-N
MW673.92 g/mol
LogP4.22
Rot. Bonds16

About (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

(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 (PubChem CID 59057300) has the molecular formula C38H51N5O4S and a molecular weight of 673.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59057300
Molecular FormulaC38H51N5O4S
Molecular Weight673.92 g/mol
Exact Mass673.37
IUPAC Name(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
SMILESCN1CCCC1CCNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)COC[C@@H]1CCCN1
InChIInChI=1S/C38H51N5O4S/c1-41-22-8-13-32(41)19-21-40-37(45)34(25-33-14-9-23-48-33)43(3)38(46)35(42(2)36(44)27-47-26-31-12-7-20-39-31)24-28-15-17-30(18-16-28)29-10-5-4-6-11-29/h4-6,9-11,14-18,23,31-32,34-35,39H,7-8,12-13,19-22,24-27H2,1-3H3,(H,40,45)/t31-,32?,34+,35+/m0/s1
InChIKeyJDXZDXDAVLEILJ-PCOFLVRZSA-N
XLogP4.22
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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
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
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
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
(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
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-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
CID 20827458
(E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
CID 59057149
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCC1CCNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)COC[C@@H]1CCCN1.
What is the InChIKey of (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?
The InChIKey is JDXZDXDAVLEILJ-PCOFLVRZSA-N. The full InChI is InChI=1S/C38H51N5O4S/c1-41-22-8-13-32(41)19-21-40-37(45)34(25-33-14-9-23-48-33)43(3)38(46)35(42(2)36(44)27-47-26-31-12-7-20-39-31)24-28-15-17-30(18-16-28)29-10-5-4-6-11-29/h4-6,9-11,14-18,23,31-32,34-35,39H,7-8,12-13,19-22,24-27H2,1-3H3,(H,40,45)/t31-,32?,34+,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 673.92 g/mol, XLogP of 4.22, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).