methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate

C36H45ClN2O5 — CID 156622568

About methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate

methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate (PubChem CID 156622568) has the molecular formula C36H45ClN2O5 and a molecular weight of 621.22 g/mol. Its IUPAC name is methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate
• PubChem CID: 156622568
• Molecular Formula: C36H45ClN2O5
• Molecular Weight: 621.22 g/mol
• Exact Mass: 620.30
• IUPAC Name: methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate
• SMILES: C=CCCN(C)C(=O)C[C@H](C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C36H45ClN2O5/c1-5-7-17-38(3)34(41)20-29(35(42)43-4)24-11-15-33-31(19-24)39(21-26-10-13-28(26)32(40)6-2)22-36(23-44-33)16-8-9-25-18-27(37)12-14-30(25)36/h5-6,11-12,14-15,18-19,26,28-29,32,40H,1-2,7-10,13,16-17,20-23H2,3-4H3/t26-,28+,29-,32-,36-/m0/s1
• InChIKey: ZEJDHMBRJQEKHR-ILWXRSTBSA-N
• XLogP: 6.07
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.22
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate?

The IUPAC name of methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate (CID 156622568) is methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate?

The canonical SMILES for methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate is C=CCCN(C)C(=O)C[C@H](C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate?

The InChIKey is ZEJDHMBRJQEKHR-ILWXRSTBSA-N. The full InChI is InChI=1S/C36H45ClN2O5/c1-5-7-17-38(3)34(41)20-29(35(42)43-4)24-11-15-33-31(19-24)39(21-26-10-13-28(26)32(40)6-2)22-36(23-44-33)16-8-9-25-18-27(37)12-14-30(25)36/h5-6,11-12,14-15,18-19,26,28-29,32,40H,1-2,7-10,13,16-17,20-23H2,3-4H3/t26-,28+,29-,32-,36-/m0/s1.

What are the key properties of methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate?

methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate has a molecular weight of 621.22 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate is sourced from PubChem (CID 156622568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).