(2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C26H38Cl2N4O3 — CID 10744643

IUPAC(2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIInChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1
InChIKeyPGTZOYPMRUMGFH-LADGPHEKSA-N
MW525.52 g/mol
LogP4.01
Rot. Bonds10

About (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10744643) has the molecular formula C26H38Cl2N4O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10744643
Molecular FormulaC26H38Cl2N4O3
Molecular Weight525.52 g/mol
Exact Mass524.23
IUPAC Name(2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIInChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1
InChIKeyPGTZOYPMRUMGFH-LADGPHEKSA-N
XLogP4.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 10744643) is (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PGTZOYPMRUMGFH-LADGPHEKSA-N. The full InChI is InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10744643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).