(4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C35H46ClN3O5S — CID 170936386

IUPAC(4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
SMILESC=CC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCN1[C@@H](C=C)COC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C35H46ClN3O5S/c1-6-9-24(3)25(4)45(41,42)37-34(40)27-11-14-33-32(19-27)38(20-30-15-17-39(30)29(7-2)21-43-5)22-35(23-44-33)16-8-10-26-18-28(36)12-13-31(26)35/h6-7,11-14,18-19,24-25,29-30H,1-2,8-10,15-17,20-23H2,3-5H3,(H,37,40)/t24-,25+,29-,30-,35-/m0/s1
InChIKeyGOTQSDQXDPTMSK-GEKOKQGNSA-N
MW656.29 g/mol
LogP5.75
Rot. Bonds12

About (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 170936386) has the molecular formula C35H46ClN3O5S and a molecular weight of 656.29 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

Compound Name(4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
PubChem CID170936386
Molecular FormulaC35H46ClN3O5S
Molecular Weight656.29 g/mol
Exact Mass655.28
IUPAC Name(4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
SMILESC=CC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCN1[C@@H](C=C)COC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C35H46ClN3O5S/c1-6-9-24(3)25(4)45(41,42)37-34(40)27-11-14-33-32(19-27)38(20-30-15-17-39(30)29(7-2)21-43-5)22-35(23-44-33)16-8-10-26-18-28(36)12-13-31(26)35/h6-7,11-14,18-19,24-25,29-30H,1-2,8-10,15-17,20-23H2,3-5H3,(H,37,40)/t24-,25+,29-,30-,35-/m0/s1
InChIKeyGOTQSDQXDPTMSK-GEKOKQGNSA-N
XLogP5.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.29
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide with MolForge

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Related Compounds

(4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 174207122
(4S)-7-chloro-7'-iodo-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]
CID 155486208
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S,3R)-3-methoxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2S,3S)-3-methoxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-methoxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3S)-3-methoxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 159370289
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 166665244
(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
(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R,3R)-3-hydroxyhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 158113422
(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane
CID 157228162
7-chloro-5'-[[(1R,2S)-2-[(2S)-2-hydroxypent-4-enyl]cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 162455701
(4S)-7-chloro-5'-[[(1R,2S)-2-[(2R)-2-hydroxypent-4-enyl]cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 159848263
(4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 166665107
N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 162456002
(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 159933014

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The IUPAC name of (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 170936386) is (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.
What is the SMILES notation for (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The canonical SMILES for (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCN1[C@@H](C=C)COC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The InChIKey is GOTQSDQXDPTMSK-GEKOKQGNSA-N. The full InChI is InChI=1S/C35H46ClN3O5S/c1-6-9-24(3)25(4)45(41,42)37-34(40)27-11-14-33-32(19-27)38(20-30-15-17-39(30)29(7-2)21-43-5)22-35(23-44-33)16-8-10-26-18-28(36)12-13-31(26)35/h6-7,11-14,18-19,24-25,29-30H,1-2,8-10,15-17,20-23H2,3-5H3,(H,37,40)/t24-,25+,29-,30-,35-/m0/s1.
What are the key properties of (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
(4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 656.29 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-5'-[[(2S)-1-[(2S)-1-methoxybut-3-en-2-yl]azetidin-2-yl]methyl]-N-[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 170936386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).