(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)

C87H101Cl3N4O10S — CID 161166534

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde) (PubChem CID 161166534) has the molecular formula C87H101Cl3N4O10S and a molecular weight of 1501.21 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde).

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)
• PubChem CID: 161166534
• Molecular Formula: C87H101Cl3N4O10S
• Molecular Weight: 1501.21 g/mol
• Exact Mass: 1498.63
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)
• SMILES: C=CC[C@H](C)[C@@H](C)S(=C)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.CC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.CC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C35H45ClN2O4S.2C26H28ClNO3/c1-6-9-23(3)24(4)43(5,41)37-34(40)26-12-16-33-31(19-26)38(20-27-11-14-29(27)32(39)7-2)21-35(22-42-33)17-8-10-25-18-28(36)13-15-30(25)35;2*1-17(30)18-6-9-25-24(12-18)28(13-20-4-5-21(20)14-29)15-26(16-31-25)10-2-3-19-11-22(27)7-8-23(19)26/h6-7,12-13,15-16,18-19,23-24,27,29,32,39H,1-2,5,8-11,14,17,20-22H2,3-4H3,(H,37,40,41);2*6-9,11-12,14,20-21H,2-5,10,13,15-16H2,1H3/t23-,24+,27-,29+,32-,35-,43?;2*20-,21-,26-/m000/s1
• InChIKey: UQPODLJCUJTNOD-ZUKKMAMQSA-N
• XLogP: 16.83
• TPSA: 172.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.21
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde) (CID 161166534) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde).

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde) is C=CC[C@H](C)[C@@H](C)S(=C)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.CC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.CC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)?

The InChIKey is UQPODLJCUJTNOD-ZUKKMAMQSA-N. The full InChI is InChI=1S/C35H45ClN2O4S.2C26H28ClNO3/c1-6-9-23(3)24(4)43(5,41)37-34(40)26-12-16-33-31(19-26)38(20-27-11-14-29(27)32(39)7-2)21-35(22-42-33)17-8-10-25-18-28(36)13-15-30(25)35;2*1-17(30)18-6-9-25-24(12-18)28(13-20-4-5-21(20)14-29)15-26(16-31-25)10-2-3-19-11-22(27)7-8-23(19)26/h6-7,12-13,15-16,18-19,23-24,27,29,32,39H,1-2,5,8-11,14,17,20-22H2,3-4H3,(H,37,40,41);2*6-9,11-12,14,20-21H,2-5,10,13,15-16H2,1H3/t23-,24+,27-,29+,32-,35-,43?;2*20-,21-,26-/m000/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde)?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde) has a molecular weight of 1501.21 g/mol, XLogP of 16.83, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-methylidene-oxo-λ6-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;bis(trans-(1R,2R)-2-[[(4S)-7'-acetyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carbaldehyde) is sourced from PubChem (CID 161166534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).