3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid

C29H35N5O7S2 — CID 160991076

IUPAC3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid
SMILESCCCCN(CCC(=O)O)S(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1nc2ccc(OC)nc2s1
InChIInChI=1S/C29H35N5O7S2/c1-4-5-12-33(13-10-27(37)38)43(39,40)20-6-8-23-21(15-20)29(11-14-32(17-29)19(2)35)18-34(23)26(36)16-25-30-22-7-9-24(41-3)31-28(22)42-25/h6-9,15H,4-5,10-14,16-18H2,1-3H3,(H,37,38)
InChIKeyTUPZJIAMPFKTFK-UHFFFAOYSA-N
MW629.76 g/mol
LogP3.04
Rot. Bonds11

About 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid

3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid (PubChem CID 160991076) has the molecular formula C29H35N5O7S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid
PubChem CID160991076
Molecular FormulaC29H35N5O7S2
Molecular Weight629.76 g/mol
Exact Mass629.20
IUPAC Name3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid
SMILESCCCCN(CCC(=O)O)S(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1nc2ccc(OC)nc2s1
InChIInChI=1S/C29H35N5O7S2/c1-4-5-12-33(13-10-27(37)38)43(39,40)20-6-8-23-21(15-20)29(11-14-32(17-29)19(2)35)18-34(23)26(36)16-25-30-22-7-9-24(41-3)31-28(22)42-25/h6-9,15H,4-5,10-14,16-18H2,1-3H3,(H,37,38)
InChIKeyTUPZJIAMPFKTFK-UHFFFAOYSA-N
XLogP3.04
TPSA150.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic 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-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid?
The IUPAC name of 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid (CID 160991076) is 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid.
What is the SMILES notation for 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid?
The canonical SMILES for 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid is CCCCN(CCC(=O)O)S(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1nc2ccc(OC)nc2s1.
What is the InChIKey of 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid?
The InChIKey is TUPZJIAMPFKTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O7S2/c1-4-5-12-33(13-10-27(37)38)43(39,40)20-6-8-23-21(15-20)29(11-14-32(17-29)19(2)35)18-34(23)26(36)16-25-30-22-7-9-24(41-3)31-28(22)42-25/h6-9,15H,4-5,10-14,16-18H2,1-3H3,(H,37,38).
What are the key properties of 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid?
3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid has a molecular weight of 629.76 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid is sourced from PubChem (CID 160991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).