N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide

C32H34Cl2N4O4 — CID 165400409

IUPACN-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/t27-/m0/s1
InChIKeyNYJMFXNKMXYMCE-MHZLTWQESA-N
MW609.55 g/mol
LogP4.63
Rot. Bonds11

About N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide

N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 165400409) has the molecular formula C32H34Cl2N4O4 and a molecular weight of 609.55 g/mol. Its IUPAC name is N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
PubChem CID165400409
Molecular FormulaC32H34Cl2N4O4
Molecular Weight609.55 g/mol
Exact Mass608.20
IUPAC NameN-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/t27-/m0/s1
InChIKeyNYJMFXNKMXYMCE-MHZLTWQESA-N
XLogP4.63
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
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'}

Analyze N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (CID 165400409) is N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.
What is the SMILES notation for N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is C=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(Cl)c1Cl)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The InChIKey is NYJMFXNKMXYMCE-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/t27-/m0/s1.
What are the key properties of N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide has a molecular weight of 609.55 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 165400409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).