tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate

C35H36N4O6S — CID 161488366

IUPACtert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate
SMILESC[C@H]1C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(c3cn(C(=O)OC(C)(C)C)c4ccccc34)C[C@]2(C)C(=O)N1C
InChIInChI=1S/C35H36N4O6S/c1-22-29(40)38-30-35(21-34(38,5)31(41)36(22)6,26-20-37(32(42)45-33(2,3)4)27-18-12-10-16-24(26)27)25-17-11-13-19-28(25)39(30)46(43,44)23-14-8-7-9-15-23/h7-20,22,30H,21H2,1-6H3/t22-,30-,34+,35+/m0/s1
InChIKeyRWZQTPVYNPTDPN-RIPKRNFSSA-N
MW640.76 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate

tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate (PubChem CID 161488366) has the molecular formula C35H36N4O6S and a molecular weight of 640.76 g/mol. Its IUPAC name is tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate
PubChem CID161488366
Molecular FormulaC35H36N4O6S
Molecular Weight640.76 g/mol
Exact Mass640.24
IUPAC Nametert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate
SMILESC[C@H]1C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(c3cn(C(=O)OC(C)(C)C)c4ccccc34)C[C@]2(C)C(=O)N1C
InChIInChI=1S/C35H36N4O6S/c1-22-29(40)38-30-35(21-34(38,5)31(41)36(22)6,26-20-37(32(42)45-33(2,3)4)27-18-12-10-16-24(26)27)25-17-11-13-19-28(25)39(30)46(43,44)23-14-8-7-9-15-23/h7-20,22,30H,21H2,1-6H3/t22-,30-,34+,35+/m0/s1
InChIKeyRWZQTPVYNPTDPN-RIPKRNFSSA-N
XLogP5.10
TPSA109.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate 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 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate (CID 161488366) is tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate is C[C@H]1C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(c3cn(C(=O)OC(C)(C)C)c4ccccc34)C[C@]2(C)C(=O)N1C.
What is the InChIKey of tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate?
The InChIKey is RWZQTPVYNPTDPN-RIPKRNFSSA-N. The full InChI is InChI=1S/C35H36N4O6S/c1-22-29(40)38-30-35(21-34(38,5)31(41)36(22)6,26-20-37(32(42)45-33(2,3)4)27-18-12-10-16-24(26)27)25-17-11-13-19-28(25)39(30)46(43,44)23-14-8-7-9-15-23/h7-20,22,30H,21H2,1-6H3/t22-,30-,34+,35+/m0/s1.
What are the key properties of tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate?
tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate is sourced from PubChem (CID 161488366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).