4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

C22H28N4O7S — CID 39047715

IUPAC4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1
InChIInChI=1S/C22H28N4O7S/c27-19(3-4-20(28)29)24-14-1-2-16-17(12-23-18(16)11-14)21(22(30)31)26-8-6-25(7-9-26)15-5-10-34(32,33)13-15/h1-2,11-12,15,21,23H,3-10,13H2,(H,24,27)(H,28,29)(H,30,31)/t15-,21-/m0/s1
InChIKeyVQUCXRTZYOTGIE-BTYIYWSLSA-N
MW492.55 g/mol
LogP0.90
Rot. Bonds8

About 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (PubChem CID 39047715) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
PubChem CID39047715
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1
InChIInChI=1S/C22H28N4O7S/c27-19(3-4-20(28)29)24-14-1-2-16-17(12-23-18(16)11-14)21(22(30)31)26-8-6-25(7-9-26)15-5-10-34(32,33)13-15/h1-2,11-12,15,21,23H,3-10,13H2,(H,24,27)(H,28,29)(H,30,31)/t15-,21-/m0/s1
InChIKeyVQUCXRTZYOTGIE-BTYIYWSLSA-N
XLogP0.90
TPSA160.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136000
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42652402
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
CID 29131902
2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
CID 42652049
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045617
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51721337
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (CID 39047715) is 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1.
What is the InChIKey of 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is VQUCXRTZYOTGIE-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H28N4O7S/c27-19(3-4-20(28)29)24-14-1-2-16-17(12-23-18(16)11-14)21(22(30)31)26-8-6-25(7-9-26)15-5-10-34(32,33)13-15/h1-2,11-12,15,21,23H,3-10,13H2,(H,24,27)(H,28,29)(H,30,31)/t15-,21-/m0/s1.
What are the key properties of 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 492.55 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39047715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).