methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate

C29H35ClN2O4 — CID 156622580

About methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate

methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate (PubChem CID 156622580) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate
• PubChem CID: 156622580
• Molecular Formula: C29H35ClN2O4
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.23
• IUPAC Name: methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate
• SMILES: CNC(=O)C[C@H](C(=O)OC)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C29H35ClN2O4/c1-31-27(33)15-23(28(34)35-2)20-8-11-26-25(14-20)32(16-19-5-3-6-19)17-29(18-36-26)12-4-7-21-13-22(30)9-10-24(21)29/h8-11,13-14,19,23H,3-7,12,15-18H2,1-2H3,(H,31,33)/t23-,29-/m0/s1
• InChIKey: BWCTYITUHBOVDR-IADCTJSHSA-N
• XLogP: 5.01
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate?

The IUPAC name of methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate (CID 156622580) is methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate.

What is the SMILES notation for methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate?

The canonical SMILES for methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate is CNC(=O)C[C@H](C(=O)OC)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate?

The InChIKey is BWCTYITUHBOVDR-IADCTJSHSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-31-27(33)15-23(28(34)35-2)20-8-11-26-25(14-20)32(16-19-5-3-6-19)17-29(18-36-26)12-4-7-21-13-22(30)9-10-24(21)29/h8-11,13-14,19,23H,3-7,12,15-18H2,1-2H3,(H,31,33)/t23-,29-/m0/s1.

What are the key properties of methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate?

methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate has a molecular weight of 511.06 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 156622580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).