tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate

C32H40N6O7S2 — CID 59028850

IUPACtert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIInChI=1S/C32H40N6O7S2/c1-20-23(24-17-22(44-5)14-15-25(24)34-20)18-28(39)35-26(13-9-10-16-33-47(42,43)38-31(41)45-32(2,3)4)29(40)37-30-36-27(19-46-30)21-11-7-6-8-12-21/h6-8,11-12,14-15,17,19,26,33-34H,9-10,13,16,18H2,1-5H3,(H,35,39)(H,38,41)(H,36,37,40)/t26-/m0/s1
InChIKeyWPFCATFCNSYWQR-SANMLTNESA-N
MW684.84 g/mol
LogP4.80
Rot. Bonds14

About tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate

tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate (PubChem CID 59028850) has the molecular formula C32H40N6O7S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate
PubChem CID59028850
Molecular FormulaC32H40N6O7S2
Molecular Weight684.84 g/mol
Exact Mass684.24
IUPAC Nametert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIInChI=1S/C32H40N6O7S2/c1-20-23(24-17-22(44-5)14-15-25(24)34-20)18-28(39)35-26(13-9-10-16-33-47(42,43)38-31(41)45-32(2,3)4)29(40)37-30-36-27(19-46-30)21-11-7-6-8-12-21/h6-8,11-12,14-15,17,19,26,33-34H,9-10,13,16,18H2,1-5H3,(H,35,39)(H,38,41)(H,36,37,40)/t26-/m0/s1
InChIKeyWPFCATFCNSYWQR-SANMLTNESA-N
XLogP4.80
TPSA180.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73031692
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-methylphenyl)-8-oxononanamide
CID 69328395
tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 166682075
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide
CID 69317966
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
CID 59028995
(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319537
N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634498
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[7-oxo-1-(3-phenyl-1H-pyrazol-5-yl)nonyl]acetamide
CID 67268443
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)heptanoic acid
CID 67267807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate (CID 59028850) is tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1.
What is the InChIKey of tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate?
The InChIKey is WPFCATFCNSYWQR-SANMLTNESA-N. The full InChI is InChI=1S/C32H40N6O7S2/c1-20-23(24-17-22(44-5)14-15-25(24)34-20)18-28(39)35-26(13-9-10-16-33-47(42,43)38-31(41)45-32(2,3)4)29(40)37-30-36-27(19-46-30)21-11-7-6-8-12-21/h6-8,11-12,14-15,17,19,26,33-34H,9-10,13,16,18H2,1-5H3,(H,35,39)(H,38,41)(H,36,37,40)/t26-/m0/s1.
What are the key properties of tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate?
tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate has a molecular weight of 684.84 g/mol, XLogP of 4.80, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate is sourced from PubChem (CID 59028850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).