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

C27H33N5O3S — CID 162455324

About 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

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 (PubChem CID 162455324) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162455324
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 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
• SMILES: Cc1sc2c(c1C)C(c1ccc(C=CCCNO)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: 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/h7,9-13,21,28,34H,8,14-15H2,1-6H3/t21-/m1/s1
• InChIKey: BUSPYBGLJQKFID-OAQYLSRUSA-N
• XLogP: 5.26
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1sc2c(c1C)C(c1ccc(C=CCCNO)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of 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?

The InChIKey is BUSPYBGLJQKFID-OAQYLSRUSA-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/h7,9-13,21,28,34H,8,14-15H2,1-6H3/t21-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 507.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162455324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).