(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C25H35ClN4O4 — CID 10529121

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIInChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1
InChIKeyQTRLBFOGRYRBHO-NZQKXSOJSA-N
MW491.03 g/mol
LogP2.51
Rot. Bonds9

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10529121) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10529121
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIInChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1
InChIKeyQTRLBFOGRYRBHO-NZQKXSOJSA-N
XLogP2.51
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 10529121) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QTRLBFOGRYRBHO-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 491.03 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10529121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).