(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide

C32H46N6O5S2 — CID 134150759

IUPAC(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide
SMILESCC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C32H46N6O5S2/c1-21(44)34-17-9-8-12-25-31(42)37-24(30(33)41)13-10-18-35-28(39)15-4-2-3-5-16-29(40)36-26(32(43)38-25)19-22-20-45-27-14-7-6-11-23(22)27/h6-7,11,14,20,24-26H,2-5,8-10,12-13,15-19H2,1H3,(H2,33,41)(H,34,44)(H,35,39)(H,36,40)(H,37,42)(H,38,43)/t24-,25-,26-/m0/s1
InChIKeyFMJMJQGMJXXPLJ-GSDHBNRESA-N
MW658.89 g/mol
LogP2.74
Rot. Bonds8

About (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide

(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide (PubChem CID 134150759) has the molecular formula C32H46N6O5S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide
PubChem CID134150759
Molecular FormulaC32H46N6O5S2
Molecular Weight658.89 g/mol
Exact Mass658.30
IUPAC Name(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide
SMILESCC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C32H46N6O5S2/c1-21(44)34-17-9-8-12-25-31(42)37-24(30(33)41)13-10-18-35-28(39)15-4-2-3-5-16-29(40)36-26(32(43)38-25)19-22-20-45-27-14-7-6-11-23(22)27/h6-7,11,14,20,24-26H,2-5,8-10,12-13,15-19H2,1H3,(H2,33,41)(H,34,44)(H,35,39)(H,36,40)(H,37,42)(H,38,43)/t24-,25-,26-/m0/s1
InChIKeyFMJMJQGMJXXPLJ-GSDHBNRESA-N
XLogP2.74
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide with MolForge

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Related Compounds

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Ac-Phe-Orn-Pro-hle-Bta-Phe-NH2
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H-Cys(1)-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Ile-Gln-Asn-Cys(1)-Pro-Dab-Gly-NH2
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H-Lys-D-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Phe-D-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Leu-Leu-NH2
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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide?
The IUPAC name of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide (CID 134150759) is (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide.
What is the SMILES notation for (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide?
The canonical SMILES for (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide is CC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCC[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide?
The InChIKey is FMJMJQGMJXXPLJ-GSDHBNRESA-N. The full InChI is InChI=1S/C32H46N6O5S2/c1-21(44)34-17-9-8-12-25-31(42)37-24(30(33)41)13-10-18-35-28(39)15-4-2-3-5-16-29(40)36-26(32(43)38-25)19-22-20-45-27-14-7-6-11-23(22)27/h6-7,11,14,20,24-26H,2-5,8-10,12-13,15-19H2,1H3,(H2,33,41)(H,34,44)(H,35,39)(H,36,40)(H,37,42)(H,38,43)/t24-,25-,26-/m0/s1.
What are the key properties of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide?
(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide has a molecular weight of 658.89 g/mol, XLogP of 2.74, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,13,20-tetraoxo-1,4,7,12-tetrazacycloicosane-8-carboxamide is sourced from PubChem (CID 134150759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).