[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

C35H31N5O5S — CID 154036947

IUPAC[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
SMILESCc1csc2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(OC(N)=O)ccc6n5C(C)(C)C)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C35H31N5O5S/c1-17-16-46-30-27(41)13-28-35(29(17)30)14-20(35)15-39(28)32(43)24-11-18-9-21(5-7-23(18)38-24)37-31(42)26-12-19-10-22(45-33(36)44)6-8-25(19)40(26)34(2,3)4/h5-13,16,20,38H,14-15H2,1-4H3,(H2,36,44)(H,37,42)/t20-,35+/m1/s1
InChIKeyXRVVECUPUXCCOU-GOKJBEJGSA-N
MW633.73 g/mol
LogP6.45
Rot. Bonds4

About [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

[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 (PubChem CID 154036947) has the molecular formula C35H31N5O5S and a molecular weight of 633.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154036947
Molecular FormulaC35H31N5O5S
Molecular Weight633.73 g/mol
Exact Mass633.20
IUPAC Name[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
SMILESCc1csc2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(OC(N)=O)ccc6n5C(C)(C)C)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C35H31N5O5S/c1-17-16-46-30-27(41)13-28-35(29(17)30)14-20(35)15-39(28)32(43)24-11-18-9-21(5-7-23(18)38-24)37-31(42)26-12-19-10-22(45-33(36)44)6-8-25(19)40(26)34(2,3)4/h5-13,16,20,38H,14-15H2,1-4H3,(H2,36,44)(H,37,42)/t20-,35+/m1/s1
InChIKeyXRVVECUPUXCCOU-GOKJBEJGSA-N
XLogP6.45
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1csc2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(OC(N)=O)ccc6n5C(C)(C)C)ccc4[nH]1)C3=CC2=O.
What is the InChIKey of [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?
The InChIKey is XRVVECUPUXCCOU-GOKJBEJGSA-N. The full InChI is InChI=1S/C35H31N5O5S/c1-17-16-46-30-27(41)13-28-35(29(17)30)14-20(35)15-39(28)32(43)24-11-18-9-21(5-7-23(18)38-24)37-31(42)26-12-19-10-22(45-33(36)44)6-8-25(19)40(26)34(2,3)4/h5-13,16,20,38H,14-15H2,1-4H3,(H2,36,44)(H,37,42)/t20-,35+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 633.73 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154036947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).