(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C29H37N5O5 — CID 67480241

IUPAC(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(CNC(=O)[C@@H]3CCCN3C(=O)O)C2)cc1
InChIInChI=1S/C29H37N5O5/c35-27(26-6-3-16-34(26)29(37)38)30-18-20-15-17-33(19-20)23-11-7-21(8-12-23)31-28(36)32-22-9-13-25(14-10-22)39-24-4-1-2-5-24/h7-14,20,24,26H,1-6,15-19H2,(H,30,35)(H,37,38)(H2,31,32,36)/t20?,26-/m0/s1
InChIKeyOVKFEMXHONZIHB-GHZUAHJPSA-N
MW535.65 g/mol
LogP4.74
Rot. Bonds8

About (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 67480241) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID67480241
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(CNC(=O)[C@@H]3CCCN3C(=O)O)C2)cc1
InChIInChI=1S/C29H37N5O5/c35-27(26-6-3-16-34(26)29(37)38)30-18-20-15-17-33(19-20)23-11-7-21(8-12-23)31-28(36)32-22-9-13-25(14-10-22)39-24-4-1-2-5-24/h7-14,20,24,26H,1-6,15-19H2,(H,30,35)(H,37,38)(H2,31,32,36)/t20?,26-/m0/s1
InChIKeyOVKFEMXHONZIHB-GHZUAHJPSA-N
XLogP4.74
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 152748891
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 94815509
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 152780094
2-N-(cyclohexylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3221241
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
CID 94670236
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
[1-(4-cyclopropyloxyphenyl)pyrrolidin-3-yl]methanamine
CID 114519998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 67480241) is (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccc(N2CCC(CNC(=O)[C@@H]3CCCN3C(=O)O)C2)cc1.
What is the InChIKey of (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OVKFEMXHONZIHB-GHZUAHJPSA-N. The full InChI is InChI=1S/C29H37N5O5/c35-27(26-6-3-16-34(26)29(37)38)30-18-20-15-17-33(19-20)23-11-7-21(8-12-23)31-28(36)32-22-9-13-25(14-10-22)39-24-4-1-2-5-24/h7-14,20,24,26H,1-6,15-19H2,(H,30,35)(H,37,38)(H2,31,32,36)/t20?,26-/m0/s1.
What are the key properties of (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 535.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67480241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).