tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate

C34H40N6O6S — CID 170705366

IUPACtert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate
SMILESCc1sc(NC(=O)Cc2cccc(OCCOCCNC(=O)OC(C)(C)C)c2)nc1-c1ccc2c(c1)CCN2C(=O)c1cncn1C
InChIInChI=1S/C34H40N6O6S/c1-22-30(25-9-10-27-24(19-25)11-13-40(27)31(42)28-20-35-21-39(28)5)38-32(47-22)37-29(41)18-23-7-6-8-26(17-23)45-16-15-44-14-12-36-33(43)46-34(2,3)4/h6-10,17,19-21H,11-16,18H2,1-5H3,(H,36,43)(H,37,38,41)
InChIKeyCLZZROUAFYWBNB-UHFFFAOYSA-N
MW660.80 g/mol
LogP5.16
Rot. Bonds12

About tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 170705366) has the molecular formula C34H40N6O6S and a molecular weight of 660.80 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate
PubChem CID170705366
Molecular FormulaC34H40N6O6S
Molecular Weight660.80 g/mol
Exact Mass660.27
IUPAC Nametert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate
SMILESCc1sc(NC(=O)Cc2cccc(OCCOCCNC(=O)OC(C)(C)C)c2)nc1-c1ccc2c(c1)CCN2C(=O)c1cncn1C
InChIInChI=1S/C34H40N6O6S/c1-22-30(25-9-10-27-24(19-25)11-13-40(27)31(42)28-20-35-21-39(28)5)38-32(47-22)37-29(41)18-23-7-6-8-26(17-23)45-16-15-44-14-12-36-33(43)46-34(2,3)4/h6-10,17,19-21H,11-16,18H2,1-5H3,(H,36,43)(H,37,38,41)
InChIKeyCLZZROUAFYWBNB-UHFFFAOYSA-N
XLogP5.16
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate (CID 170705366) is tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate is Cc1sc(NC(=O)Cc2cccc(OCCOCCNC(=O)OC(C)(C)C)c2)nc1-c1ccc2c(c1)CCN2C(=O)c1cncn1C.
What is the InChIKey of tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate?
The InChIKey is CLZZROUAFYWBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6S/c1-22-30(25-9-10-27-24(19-25)11-13-40(27)31(42)28-20-35-21-39(28)5)38-32(47-22)37-29(41)18-23-7-6-8-26(17-23)45-16-15-44-14-12-36-33(43)46-34(2,3)4/h6-10,17,19-21H,11-16,18H2,1-5H3,(H,36,43)(H,37,38,41).
What are the key properties of tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 660.80 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170705366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).