(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide

C24H27Cl2N3O3 — CID 70930422

IUPAC(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
SMILESNC(=O)/C=C\NCCCC(=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C24H27Cl2N3O3/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-4-14-29(21)23(31)10-3-12-28-13-11-22(27)30/h1-2,5-8,11,13,15-16,21,28,32H,3-4,9-10,12,14H2,(H2,27,30)/b13-11-/t21-/m0/s1
InChIKeyZABJNFBOZCDODZ-BUVUWQSRSA-N
MW476.40 g/mol
LogP3.59
Rot. Bonds9

About (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide

(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide (PubChem CID 70930422) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
PubChem CID70930422
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Name(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
SMILESNC(=O)/C=C\NCCCC(=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C24H27Cl2N3O3/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-4-14-29(21)23(31)10-3-12-28-13-11-22(27)30/h1-2,5-8,11,13,15-16,21,28,32H,3-4,9-10,12,14H2,(H2,27,30)/b13-11-/t21-/m0/s1
InChIKeyZABJNFBOZCDODZ-BUVUWQSRSA-N
XLogP3.59
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide
CID 70930397
3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3-oxopropanamide
CID 126842090
N-[1-amino-2-(3-chlorophenyl)-1-oxopropan-2-yl]-4-(methylamino)butanamide
CID 119810304
2-(3-chlorophenyl)-2-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]propanamide
CID 71861458
1-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166414441
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide
CID 98396532
2-(3-chlorophenyl)-2-[[2-(cyclopropylmethylamino)acetyl]amino]propanamide;hydrochloride
CID 119810317
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
4-chloro-N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]benzamide
CID 51318885
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 87545778
3-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpropanamide
CID 62647394

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
The IUPAC name of (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide (CID 70930422) is (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide.
What is the SMILES notation for (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
The canonical SMILES for (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide is NC(=O)/C=C\NCCCC(=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
The InChIKey is ZABJNFBOZCDODZ-BUVUWQSRSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-4-14-29(21)23(31)10-3-12-28-13-11-22(27)30/h1-2,5-8,11,13,15-16,21,28,32H,3-4,9-10,12,14H2,(H2,27,30)/b13-11-/t21-/m0/s1.
What are the key properties of (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide?
(Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide has a molecular weight of 476.40 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide is sourced from PubChem (CID 70930422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).