tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate

C36H33N5O5S — CID 126698510

IUPACtert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
SMILESCc1csc2c1C13C(=CC2=O)N(C(=O)c2cc4cc(NC(=O)c5cc6cc(NC(=O)OC(C)(C)C)ccc6[nH]5)ccc4[nH]2)CC1[C@@H]3C
InChIInChI=1S/C36H33N5O5S/c1-17-16-47-31-28(42)14-29-36(30(17)31)18(2)23(36)15-41(29)33(44)27-13-20-10-21(6-8-25(20)40-27)37-32(43)26-12-19-11-22(7-9-24(19)39-26)38-34(45)46-35(3,4)5/h6-14,16,18,23,39-40H,15H2,1-5H3,(H,37,43)(H,38,45)/t18-,23?,36?/m0/s1
InChIKeyRHWSNWPFCGJWFG-XTVDLWFSSA-N
MW647.76 g/mol
LogP7.36
Rot. Bonds4

About tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate

tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate (PubChem CID 126698510) has the molecular formula C36H33N5O5S and a molecular weight of 647.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
PubChem CID126698510
Molecular FormulaC36H33N5O5S
Molecular Weight647.76 g/mol
Exact Mass647.22
IUPAC Nametert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
SMILESCc1csc2c1C13C(=CC2=O)N(C(=O)c2cc4cc(NC(=O)c5cc6cc(NC(=O)OC(C)(C)C)ccc6[nH]5)ccc4[nH]2)CC1[C@@H]3C
InChIInChI=1S/C36H33N5O5S/c1-17-16-47-31-28(42)14-29-36(30(17)31)18(2)23(36)15-41(29)33(44)27-13-20-10-21(6-8-25(20)40-27)37-32(43)26-12-19-11-22(7-9-24(19)39-26)38-34(45)46-35(3,4)5/h6-14,16,18,23,39-40H,15H2,1-5H3,(H,37,43)(H,38,45)/t18-,23?,36?/m0/s1
InChIKeyRHWSNWPFCGJWFG-XTVDLWFSSA-N
XLogP7.36
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate with MolForge

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Related Compounds

N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 24741823
5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 126698353
5-amino-N-[2-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 123862825
[1-tert-butyl-2-[[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]indol-5-yl] carbamate
CID 154036947
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 118146422
methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 100990081
tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
CID 24755111
methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 10698851
dimethyl (1R,12S)-10-[5-[(6-methoxycarbonyl-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3,4-dicarboxylate
CID 100930826
tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817
N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 71096513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate (CID 126698510) is tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate is Cc1csc2c1C13C(=CC2=O)N(C(=O)c2cc4cc(NC(=O)c5cc6cc(NC(=O)OC(C)(C)C)ccc6[nH]5)ccc4[nH]2)CC1[C@@H]3C.
What is the InChIKey of tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?
The InChIKey is RHWSNWPFCGJWFG-XTVDLWFSSA-N. The full InChI is InChI=1S/C36H33N5O5S/c1-17-16-47-31-28(42)14-29-36(30(17)31)18(2)23(36)15-41(29)33(44)27-13-20-10-21(6-8-25(20)40-27)37-32(43)26-12-19-11-22(7-9-24(19)39-26)38-34(45)46-35(3,4)5/h6-14,16,18,23,39-40H,15H2,1-5H3,(H,37,43)(H,38,45)/t18-,23?,36?/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?
tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate has a molecular weight of 647.76 g/mol, XLogP of 7.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(13S)-3,13-dimethyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 126698510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).