(Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide

C26H33N3O5 — CID 70930397

IUPAC(Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2C(=O)CCCN/C=C\C(N)=O)cc1
InChIInChI=1S/C26H33N3O5/c1-33-21-11-7-19(8-12-21)26(32,20-9-13-22(34-2)14-10-20)23-5-4-18-29(23)25(31)6-3-16-28-17-15-24(27)30/h7-15,17,23,28,32H,3-6,16,18H2,1-2H3,(H2,27,30)/b17-15-/t23-/m0/s1
InChIKeyKBHQKZUKOWJEMM-ZBORUMQWSA-N
MW467.57 g/mol
LogP2.30
Rot. Bonds11

About (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide

(Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide (PubChem CID 70930397) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
PubChem CID70930397
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2C(=O)CCCN/C=C\C(N)=O)cc1
InChIInChI=1S/C26H33N3O5/c1-33-21-11-7-19(8-12-21)26(32,20-9-13-22(34-2)14-10-20)23-5-4-18-29(23)25(31)6-3-16-28-17-15-24(27)30/h7-15,17,23,28,32H,3-6,16,18H2,1-2H3,(H2,27,30)/b17-15-/t23-/m0/s1
InChIKeyKBHQKZUKOWJEMM-ZBORUMQWSA-N
XLogP2.30
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
CID 70930422
3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3-oxopropanamide
CID 126842090
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 18097569
(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071427
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
The IUPAC name of (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide (CID 70930397) is (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide.
What is the SMILES notation for (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
The canonical SMILES for (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2C(=O)CCCN/C=C\C(N)=O)cc1.
What is the InChIKey of (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
The InChIKey is KBHQKZUKOWJEMM-ZBORUMQWSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-33-21-11-7-19(8-12-21)26(32,20-9-13-22(34-2)14-10-20)23-5-4-18-29(23)25(31)6-3-16-28-17-15-24(27)30/h7-15,17,23,28,32H,3-6,16,18H2,1-2H3,(H2,27,30)/b17-15-/t23-/m0/s1.
What are the key properties of (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
(Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide has a molecular weight of 467.57 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide is sourced from PubChem (CID 70930397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).