(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide

C27H31Cl2N3O2 — CID 44533700

IUPAC(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CC[C@H](NC(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C27H31Cl2N3O2/c28-24-12-9-22(19-25(24)29)11-13-26(33)30-16-5-2-6-17-32-18-15-23(20-32)31-27(34)14-10-21-7-3-1-4-8-21/h1,3-4,7-14,19,23H,2,5-6,15-18,20H2,(H,30,33)(H,31,34)/b13-11+,14-10+/t23-/m0/s1
InChIKeyHEHXADVQZWNADQ-ARCUIZILSA-N
MW500.47 g/mol
LogP5.20
Rot. Bonds11

About (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide

(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide (PubChem CID 44533700) has the molecular formula C27H31Cl2N3O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide
PubChem CID44533700
Molecular FormulaC27H31Cl2N3O2
Molecular Weight500.47 g/mol
Exact Mass499.18
IUPAC Name(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CC[C@H](NC(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C27H31Cl2N3O2/c28-24-12-9-22(19-25(24)29)11-13-26(33)30-16-5-2-6-17-32-18-15-23(20-32)31-27(34)14-10-21-7-3-1-4-8-21/h1,3-4,7-14,19,23H,2,5-6,15-18,20H2,(H,30,33)(H,31,34)/b13-11+,14-10+/t23-/m0/s1
InChIKeyHEHXADVQZWNADQ-ARCUIZILSA-N
XLogP5.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide (CID 44533700) is (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CC[C@H](NC(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide?
The InChIKey is HEHXADVQZWNADQ-ARCUIZILSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2/c28-24-12-9-22(19-25(24)29)11-13-26(33)30-16-5-2-6-17-32-18-15-23(20-32)31-27(34)14-10-21-7-3-1-4-8-21/h1,3-4,7-14,19,23H,2,5-6,15-18,20H2,(H,30,33)(H,31,34)/b13-11+,14-10+/t23-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide?
(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide has a molecular weight of 500.47 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44533700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).