3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid

C30H48N6O10S — CID 175745649

IUPAC3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)C(C)N(C)C(=O)CCOCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21
InChIInChI=1S/C30H48N6O10S/c1-6-46-30(40)22(2)35(5)28(38)12-15-44-17-18-45-16-13-32-29(39)25(21-47(41,42)43)33-27(37)11-14-36-24(20-34(4)31-3)19-23-9-7-8-10-26(23)36/h7-10,19,22,25,31H,6,11-18,20-21H2,1-5H3,(H,32,39)(H,33,37)(H,41,42,43)
InChIKeyLRVJDONMWBQCIV-UHFFFAOYSA-N
MW684.81 g/mol
LogP-0.08
Rot. Bonds22

About 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid

3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 175745649) has the molecular formula C30H48N6O10S and a molecular weight of 684.81 g/mol. Its IUPAC name is 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
PubChem CID175745649
Molecular FormulaC30H48N6O10S
Molecular Weight684.81 g/mol
Exact Mass684.32
IUPAC Name3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)C(C)N(C)C(=O)CCOCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21
InChIInChI=1S/C30H48N6O10S/c1-6-46-30(40)22(2)35(5)28(38)12-15-44-17-18-45-16-13-32-29(39)25(21-47(41,42)43)33-27(37)11-14-36-24(20-34(4)31-3)19-23-9-7-8-10-26(23)36/h7-10,19,22,25,31H,6,11-18,20-21H2,1-5H3,(H,32,39)(H,33,37)(H,41,42,43)
InChIKeyLRVJDONMWBQCIV-UHFFFAOYSA-N
XLogP-0.08
TPSA197.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid 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 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid (CID 175745649) is 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid is CCOC(=O)C(C)N(C)C(=O)CCOCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21.
What is the InChIKey of 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?
The InChIKey is LRVJDONMWBQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O10S/c1-6-46-30(40)22(2)35(5)28(38)12-15-44-17-18-45-16-13-32-29(39)25(21-47(41,42)43)33-27(37)11-14-36-24(20-34(4)31-3)19-23-9-7-8-10-26(23)36/h7-10,19,22,25,31H,6,11-18,20-21H2,1-5H3,(H,32,39)(H,33,37)(H,41,42,43).
What are the key properties of 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?
3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 684.81 g/mol, XLogP of -0.08, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 175745649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).