tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C27H33N5O3S — CID 146479253

IUPACtert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1sc2c(c1C)C(c1ccc(CC/C=C\NO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C27H33N5O3S/c1-16-17(2)36-26-23(16)24(20-12-10-19(11-13-20)9-7-8-14-28-34)29-21(15-22(33)35-27(4,5)6)25-31-30-18(3)32(25)26/h8,10-14,21,28,34H,7,9,15H2,1-6H3/b14-8-/t21-/m0/s1
InChIKeyTWLWITVBFMLNQI-IWRDUPADSA-N
MW507.66 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 146479253) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID146479253
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1sc2c(c1C)C(c1ccc(CC/C=C\NO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C27H33N5O3S/c1-16-17(2)36-26-23(16)24(20-12-10-19(11-13-20)9-7-8-14-28-34)29-21(15-22(33)35-27(4,5)6)25-31-30-18(3)32(25)26/h8,10-14,21,28,34H,7,9,15H2,1-6H3/b14-8-/t21-/m0/s1
InChIKeyTWLWITVBFMLNQI-IWRDUPADSA-N
XLogP5.30
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(9R)-7-[4-[4-(hydroxyamino)but-1-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 162455324
tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 139482487
tert-butyl 2-[(9R)-4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 126619973
tert-butyl 2-[7-[4-(4-aminobut-3-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146478912
tert-butyl 2-[7-[4-(4-aminophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 177092983
tert-butyl 2-[(9S)-7-[4-[(E)-4-amino-2-methylbut-2-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479179
tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479250
tert-butyl 2-[(9S)-7-[4-(3-acetamidoprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146478897
tert-butyl 2-[7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479098
tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 152965027
N-tert-butyl-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-4-tert-butyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 162163126
tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 146479253) is tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(CC/C=C\NO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is TWLWITVBFMLNQI-IWRDUPADSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-16-17(2)36-26-23(16)24(20-12-10-19(11-13-20)9-7-8-14-28-34)29-21(15-22(33)35-27(4,5)6)25-31-30-18(3)32(25)26/h8,10-14,21,28,34H,7,9,15H2,1-6H3/b14-8-/t21-/m0/s1.
What are the key properties of tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 507.66 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 146479253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).