[(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate

C42H50ClN3O6S — CID 169321836

About [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate

[(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate (PubChem CID 169321836) has the molecular formula C42H50ClN3O6S and a molecular weight of 760.40 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate
• PubChem CID: 169321836
• Molecular Formula: C42H50ClN3O6S
• Molecular Weight: 760.40 g/mol
• Exact Mass: 759.31
• IUPAC Name: [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate
• SMILES: C=CCCCS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)NC(=O)O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C42H50ClN3O6S/c1-5-7-11-23-53(49,45-41(48)52-29(3)30-13-9-8-10-14-30)44-40(47)32-17-21-39-37(25-32)46(26-33-16-19-35(33)38(6-2)50-4)27-42(28-51-39)22-12-15-31-24-34(43)18-20-36(31)42/h5-6,8-10,13-14,17-18,20-21,24-25,29,33,35,38H,1-2,7,11-12,15-16,19,22-23,26-28H2,3-4H3,(H,44,45,47,48,49)/t29-,33-,35+,38?,42-,53?/m0/s1
• InChIKey: IVQOLRZSHSVJEX-ODJAYBESSA-N
• XLogP: 9.02
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.40
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate?

The IUPAC name of [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate (CID 169321836) is [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate.

What is the SMILES notation for [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate?

The canonical SMILES for [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate is C=CCCCS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)NC(=O)O[C@@H](C)c1ccccc1.

What is the InChIKey of [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate?

The InChIKey is IVQOLRZSHSVJEX-ODJAYBESSA-N. The full InChI is InChI=1S/C42H50ClN3O6S/c1-5-7-11-23-53(49,45-41(48)52-29(3)30-13-9-8-10-14-30)44-40(47)32-17-21-39-37(25-32)46(26-33-16-19-35(33)38(6-2)50-4)27-42(28-51-39)22-12-15-31-24-34(43)18-20-36(31)42/h5-6,8-10,13-14,17-18,20-21,24-25,29,33,35,38H,1-2,7,11-12,15-16,19,22-23,26-28H2,3-4H3,(H,44,45,47,48,49)/t29-,33-,35+,38?,42-,53?/m0/s1.

What are the key properties of [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate?

[(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate has a molecular weight of 760.40 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] N-[N-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-pent-4-enylsulfonimidoyl]carbamate is sourced from PubChem (CID 169321836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).