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

C36H45ClN2O6 — CID 153341285

IUPACmethyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate
SMILESC=CCCN(C)C(=O)C[C@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C36H45ClN2O6/c1-5-7-17-38(3)33(41)20-36(43,34(42)44-4)26-11-15-32-30(19-26)39(21-25-10-13-28(25)31(40)6-2)22-35(23-45-32)16-8-9-24-18-27(37)12-14-29(24)35/h5-6,11-12,14-15,18-19,25,28,31,40,43H,1-2,7-10,13,16-17,20-23H2,3-4H3/t25-,28+,31?,35-,36+/m0/s1
InChIKeyRYNUQBMBNOBEEU-MEZAQAGMSA-N
MW637.22 g/mol
LogP5.17
Rot. Bonds11

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

methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate (PubChem CID 153341285) has the molecular formula C36H45ClN2O6 and a molecular weight of 637.22 g/mol. Its IUPAC name is methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate
PubChem CID153341285
Molecular FormulaC36H45ClN2O6
Molecular Weight637.22 g/mol
Exact Mass636.30
IUPAC Namemethyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate
SMILESC=CCCN(C)C(=O)C[C@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C36H45ClN2O6/c1-5-7-17-38(3)33(41)20-36(43,34(42)44-4)26-11-15-32-30(19-26)39(21-25-10-13-28(25)31(40)6-2)22-35(23-45-32)16-8-9-24-18-27(37)12-14-29(24)35/h5-6,11-12,14-15,18-19,25,28,31,40,43H,1-2,7-10,13,16-17,20-23H2,3-4H3/t25-,28+,31?,35-,36+/m0/s1
InChIKeyRYNUQBMBNOBEEU-MEZAQAGMSA-N
XLogP5.17
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.22
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635
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'-carboxylic acid
CID 118916690
methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate
CID 160661434
(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'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide
CID 157451724
(4S)-N-[tert-butyl(dimethyl)silyl]-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'-sulfonamide
CID 168833067
methyl (2R)-3-amino-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxypropanoate
CID 156622618
(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-[(1R)-2-prop-2-enylcyclopropyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 166665242
(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[(1R,2R)-2-prop-2-enylcyclopropyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 157262549
(4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide
CID 158611980
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
4-O-tert-butyl 1-O-methyl (2R)-2-[7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxybutanedioate
CID 163527537

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate (CID 153341285) is methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate is C=CCCN(C)C(=O)C[C@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate?
The InChIKey is RYNUQBMBNOBEEU-MEZAQAGMSA-N. The full InChI is InChI=1S/C36H45ClN2O6/c1-5-7-17-38(3)33(41)20-36(43,34(42)44-4)26-11-15-32-30(19-26)39(21-25-10-13-28(25)31(40)6-2)22-35(23-45-32)16-8-9-24-18-27(37)12-14-29(24)35/h5-6,11-12,14-15,18-19,25,28,31,40,43H,1-2,7-10,13,16-17,20-23H2,3-4H3/t25-,28+,31?,35-,36+/m0/s1.
What are the key properties of methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate?
methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate has a molecular weight of 637.22 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 153341285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).