5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C42H65ClN4O4S — CID 142444560

About 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142444560) has the molecular formula C42H65ClN4O4S and a molecular weight of 757.53 g/mol. Its IUPAC name is 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142444560
• Molecular Formula: C42H65ClN4O4S
• Molecular Weight: 757.53 g/mol
• Exact Mass: 756.44
• IUPAC Name: 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CC/C=C/[C@](CCCN(CCN)C(C)C)(OCC)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C42H65ClN4O4S/c1-8-11-20-42(51-10-3,21-12-23-46(24-22-44)30(4)5)38-18-14-34(38)27-47-28-35(37-17-16-36(43)25-32(37)13-9-2)29-50-40-19-15-33(26-39(40)47)41(48)45-52(49)31(6)7/h11,15-17,19-20,25-26,30-31,34-35,38H,8-10,12-14,18,21-24,27-29,44H2,1-7H3,(H,45,48)/b20-11+/t34?,35?,38?,42-,52?/m1/s1
• InChIKey: QTTHQEMNGUDBBK-ZIHXJQANSA-N
• XLogP: 8.29
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.53
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142444560) is 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CC/C=C/[C@](CCCN(CCN)C(C)C)(OCC)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.

What is the InChIKey of 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is QTTHQEMNGUDBBK-ZIHXJQANSA-N. The full InChI is InChI=1S/C42H65ClN4O4S/c1-8-11-20-42(51-10-3,21-12-23-46(24-22-44)30(4)5)38-18-14-34(38)27-47-28-35(37-17-16-36(43)25-32(37)13-9-2)29-50-40-19-15-33(26-39(40)47)41(48)45-52(49)31(6)7/h11,15-17,19-20,25-26,30-31,34-35,38H,8-10,12-14,18,21-24,27-29,44H2,1-7H3,(H,45,48)/b20-11+/t34?,35?,38?,42-,52?/m1/s1.

What are the key properties of 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 757.53 g/mol, XLogP of 8.29, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(E,4S)-1-[2-aminoethyl(propan-2-yl)amino]-4-ethoxyoct-5-en-4-yl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142444560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).