(2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide

C26H39ClN4O3 — CID 10553110

IUPAC(2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(20-11-6-5-7-12-20)26(34)31-15-9-14-22(31)25(33)29-17-19-10-8-13-21(27)16-19/h8,10,13,16,20,22,24,28H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1
InChIKeyCYHYPLXEPSDDAV-LADGPHEKSA-N
MW491.08 g/mol
LogP3.35
Rot. Bonds10

About (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 10553110) has the molecular formula C26H39ClN4O3 and a molecular weight of 491.08 g/mol. Its IUPAC name is (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID10553110
Molecular FormulaC26H39ClN4O3
Molecular Weight491.08 g/mol
Exact Mass490.27
IUPAC Name(2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(20-11-6-5-7-12-20)26(34)31-15-9-14-22(31)25(33)29-17-19-10-8-13-21(27)16-19/h8,10,13,16,20,22,24,28H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1
InChIKeyCYHYPLXEPSDDAV-LADGPHEKSA-N
XLogP3.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 10553110) is (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is CYHYPLXEPSDDAV-LADGPHEKSA-N. The full InChI is InChI=1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(20-11-6-5-7-12-20)26(34)31-15-9-14-22(31)25(33)29-17-19-10-8-13-21(27)16-19/h8,10,13,16,20,22,24,28H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1.
What are the key properties of (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 491.08 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(diethylamino)-2-oxoethyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10553110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).