(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide

C30H30Cl2N4O3S — CID 69412131

IUPAC(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H30Cl2N4O3S/c31-22-7-4-21(5-8-22)6-13-28(37)35-27(19-24-3-1-2-16-33-24)30(39)34-20-29(38)36-17-14-26(15-18-36)40-25-11-9-23(32)10-12-25/h1-13,16,26-27H,14-15,17-20H2,(H,34,39)(H,35,37)/t27-/m0/s1
InChIKeyOXAWSGRODVQPAW-MHZLTWQESA-N
MW597.57 g/mol
LogP5.03
Rot. Bonds10

About (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide

(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69412131) has the molecular formula C30H30Cl2N4O3S and a molecular weight of 597.57 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide
PubChem CID69412131
Molecular FormulaC30H30Cl2N4O3S
Molecular Weight597.57 g/mol
Exact Mass596.14
IUPAC Name(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H30Cl2N4O3S/c31-22-7-4-21(5-8-22)6-13-28(37)35-27(19-24-3-1-2-16-33-24)30(39)34-20-29(38)36-17-14-26(15-18-36)40-25-11-9-23(32)10-12-25/h1-13,16,26-27H,14-15,17-20H2,(H,34,39)(H,35,37)/t27-/m0/s1
InChIKeyOXAWSGRODVQPAW-MHZLTWQESA-N
XLogP5.03
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide (CID 69412131) is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide is O=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
The InChIKey is OXAWSGRODVQPAW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30Cl2N4O3S/c31-22-7-4-21(5-8-22)6-13-28(37)35-27(19-24-3-1-2-16-33-24)30(39)34-20-29(38)36-17-14-26(15-18-36)40-25-11-9-23(32)10-12-25/h1-13,16,26-27H,14-15,17-20H2,(H,34,39)(H,35,37)/t27-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 597.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).