N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide

C34H44ClN3O5S — CID 146545312

About N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide

N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide (PubChem CID 146545312) has the molecular formula C34H44ClN3O5S and a molecular weight of 642.26 g/mol. Its IUPAC name is N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide.

Molecular Properties

• Compound Name: N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide
• PubChem CID: 146545312
• Molecular Formula: C34H44ClN3O5S
• Molecular Weight: 642.26 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide
• SMILES: C=CCNC(C)(C)C(=O)NS(=O)(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C34H44ClN3O5S/c1-6-17-36-33(3,4)32(39)37-44(40,41)26-12-15-31-29(19-26)38(20-24-10-13-27(24)30(7-2)42-5)21-34(22-43-31)16-8-9-23-18-25(35)11-14-28(23)34/h6-7,11-12,14-15,18-19,24,27,30,36H,1-2,8-10,13,16-17,20-22H2,3-5H3,(H,37,39)/t24-,27+,30-,34-/m0/s1
• InChIKey: LGRACUWIVDHNGR-SLBZBBLPSA-N
• XLogP: 5.40
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.26
LogP ≤ 5	5.40
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 N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide?

The IUPAC name of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide (CID 146545312) is N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide.

What is the SMILES notation for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide?

The canonical SMILES for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide is C=CCNC(C)(C)C(=O)NS(=O)(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide?

The InChIKey is LGRACUWIVDHNGR-SLBZBBLPSA-N. The full InChI is InChI=1S/C34H44ClN3O5S/c1-6-17-36-33(3,4)32(39)37-44(40,41)26-12-15-31-29(19-26)38(20-24-10-13-27(24)30(7-2)42-5)21-34(22-43-31)16-8-9-23-18-25(35)11-14-28(23)34/h6-7,11-12,14-15,18-19,24,27,30,36H,1-2,8-10,13,16-17,20-22H2,3-5H3,(H,37,39)/t24-,27+,30-,34-/m0/s1.

What are the key properties of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide?

N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide has a molecular weight of 642.26 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide is sourced from PubChem (CID 146545312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).