(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C26H32ClN3O2 — CID 91940488

IUPAC(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCC(Cl)=Cc2ccccc2)CN1C1Cc2ccccc2C1
InChIInChI=1S/C26H32ClN3O2/c1-32-12-11-28-26(31)25-16-23(29-17-22(27)13-19-7-3-2-4-8-19)18-30(25)24-14-20-9-5-6-10-21(20)15-24/h2-10,13,23-25,29H,11-12,14-18H2,1H3,(H,28,31)/t23-,25+/m1/s1
InChIKeyONQQGILQEAQKKH-NOZRDPDXSA-N
MW454.01 g/mol
LogP3.23
Rot. Bonds9

About (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 91940488) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID91940488
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCC(Cl)=Cc2ccccc2)CN1C1Cc2ccccc2C1
InChIInChI=1S/C26H32ClN3O2/c1-32-12-11-28-26(31)25-16-23(29-17-22(27)13-19-7-3-2-4-8-19)18-30(25)24-14-20-9-5-6-10-21(20)15-24/h2-10,13,23-25,29H,11-12,14-18H2,1H3,(H,28,31)/t23-,25+/m1/s1
InChIKeyONQQGILQEAQKKH-NOZRDPDXSA-N
XLogP3.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29257710
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45214236
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(3-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126466938
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 118757474
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
CID 45222765
(2S,4S)-4-[(3-chlorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45233557
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 91940488) is (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](NCC(Cl)=Cc2ccccc2)CN1C1Cc2ccccc2C1.
What is the InChIKey of (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is ONQQGILQEAQKKH-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-32-12-11-28-26(31)25-16-23(29-17-22(27)13-19-7-3-2-4-8-19)18-30(25)24-14-20-9-5-6-10-21(20)15-24/h2-10,13,23-25,29H,11-12,14-18H2,1H3,(H,28,31)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 454.01 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91940488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).