tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate

C33H42N8O11S2 — CID 10723990

IUPACtert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C33H42N8O11S2/c1-33(2,3)52-32(43)35-17-16-34-31(42)24-37-18-9-19-38(53(48,49)29-14-6-4-12-27(29)40(44)45)22-25-10-8-11-26(36-25)23-39(21-20-37)54(50,51)30-15-7-5-13-28(30)41(46)47/h4-8,10-15H,9,16-24H2,1-3H3,(H,34,42)(H,35,43)
InChIKeyRAVUAOLITAYLGW-UHFFFAOYSA-N
MW790.88 g/mol
LogP2.63
Rot. Bonds11

About tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate (PubChem CID 10723990) has the molecular formula C33H42N8O11S2 and a molecular weight of 790.88 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate
PubChem CID10723990
Molecular FormulaC33H42N8O11S2
Molecular Weight790.88 g/mol
Exact Mass790.24
IUPAC Nametert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C33H42N8O11S2/c1-33(2,3)52-32(43)35-17-16-34-31(42)24-37-18-9-19-38(53(48,49)29-14-6-4-12-27(29)40(44)45)22-25-10-8-11-26(36-25)23-39(21-20-37)54(50,51)30-15-7-5-13-28(30)41(46)47/h4-8,10-15H,9,16-24H2,1-3H3,(H,34,42)(H,35,43)
InChIKeyRAVUAOLITAYLGW-UHFFFAOYSA-N
XLogP2.63
TPSA244.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate (CID 10723990) is tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate?
The InChIKey is RAVUAOLITAYLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O11S2/c1-33(2,3)52-32(43)35-17-16-34-31(42)24-37-18-9-19-38(53(48,49)29-14-6-4-12-27(29)40(44)45)22-25-10-8-11-26(36-25)23-39(21-20-37)54(50,51)30-15-7-5-13-28(30)41(46)47/h4-8,10-15H,9,16-24H2,1-3H3,(H,34,42)(H,35,43).
What are the key properties of tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate has a molecular weight of 790.88 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 10723990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).