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

C32H34Cl2N4O4 — CID 165400425

IUPACN-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C32H34Cl2N4O4/c1-2-29(39)35-15-6-5-12-28(36-30(40)21-22-13-14-26(33)27(34)20-22)32(42)38-18-16-37(17-19-38)31(41)25-11-7-9-23-8-3-4-10-24(23)25/h2-4,7-11,13-14,20,28H,1,5-6,12,15-19,21H2,(H,35,39)(H,36,40)/t28-/m0/s1
InChIKeyCYHYKVLXCWRLBW-NDEPHWFRSA-N
MW609.55 g/mol
LogP4.63
Rot. Bonds11

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

N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 165400425) has the molecular formula C32H34Cl2N4O4 and a molecular weight of 609.55 g/mol. Its IUPAC name is N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
PubChem CID165400425
Molecular FormulaC32H34Cl2N4O4
Molecular Weight609.55 g/mol
Exact Mass608.20
IUPAC NameN-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C32H34Cl2N4O4/c1-2-29(39)35-15-6-5-12-28(36-30(40)21-22-13-14-26(33)27(34)20-22)32(42)38-18-16-37(17-19-38)31(41)25-11-7-9-23-8-3-4-10-24(23)25/h2-4,7-11,13-14,20,28H,1,5-6,12,15-19,21H2,(H,35,39)(H,36,40)/t28-/m0/s1
InChIKeyCYHYKVLXCWRLBW-NDEPHWFRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (CID 165400425) is N-[(5S)-5-[[2-(3,4-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-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-5-[[2-(3,4-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)Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The InChIKey is CYHYKVLXCWRLBW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34Cl2N4O4/c1-2-29(39)35-15-6-5-12-28(36-30(40)21-22-13-14-26(33)27(34)20-22)32(42)38-18-16-37(17-19-38)31(41)25-11-7-9-23-8-3-4-10-24(23)25/h2-4,7-11,13-14,20,28H,1,5-6,12,15-19,21H2,(H,35,39)(H,36,40)/t28-/m0/s1.
What are the key properties of N-[(5S)-5-[[2-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
N-[(5S)-5-[[2-(3,4-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-(3,4-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 165400425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).