(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide

C33H48N6O5S2 — CID 134141382

IUPAC(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide
SMILESCC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C33H48N6O5S2/c1-22(45)35-18-10-9-14-26-32(43)38-25(31(34)42)13-8-11-19-36-29(40)16-4-2-3-5-17-30(41)37-27(33(44)39-26)20-23-21-46-28-15-7-6-12-24(23)28/h6-7,12,15,21,25-27H,2-5,8-11,13-14,16-20H2,1H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,41)(H,38,43)(H,39,44)/t25-,26-,27-/m0/s1
InChIKeyZTIGWNUKJZSQFN-QKDODKLFSA-N
MW672.92 g/mol
LogP3.13
Rot. Bonds8

About (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide

(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide (PubChem CID 134141382) has the molecular formula C33H48N6O5S2 and a molecular weight of 672.92 g/mol. Its IUPAC name is (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide
PubChem CID134141382
Molecular FormulaC33H48N6O5S2
Molecular Weight672.92 g/mol
Exact Mass672.31
IUPAC Name(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide
SMILESCC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C33H48N6O5S2/c1-22(45)35-18-10-9-14-26-32(43)38-25(31(34)42)13-8-11-19-36-29(40)16-4-2-3-5-17-30(41)37-27(33(44)39-26)20-23-21-46-28-15-7-6-12-24(23)28/h6-7,12,15,21,25-27H,2-5,8-11,13-14,16-20H2,1H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,41)(H,38,43)(H,39,44)/t25-,26-,27-/m0/s1
InChIKeyZTIGWNUKJZSQFN-QKDODKLFSA-N
XLogP3.13
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.92
LogP ≤ 53.13
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]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide with MolForge

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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]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide?
The IUPAC name of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide (CID 134141382) is (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide.
What is the SMILES notation for (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide?
The canonical SMILES for (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide is CC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide?
The InChIKey is ZTIGWNUKJZSQFN-QKDODKLFSA-N. The full InChI is InChI=1S/C33H48N6O5S2/c1-22(45)35-18-10-9-14-26-32(43)38-25(31(34)42)13-8-11-19-36-29(40)16-4-2-3-5-17-30(41)37-27(33(44)39-26)20-23-21-46-28-15-7-6-12-24(23)28/h6-7,12,15,21,25-27H,2-5,8-11,13-14,16-20H2,1H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,41)(H,38,43)(H,39,44)/t25-,26-,27-/m0/s1.
What are the key properties of (2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide?
(2S,5S,8S)-2-(1-benzothiophen-3-ylmethyl)-5-[4-(ethanethioylamino)butyl]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide has a molecular weight of 672.92 g/mol, XLogP of 3.13, 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]-3,6,14,21-tetraoxo-1,4,7,13-tetrazacyclohenicosane-8-carboxamide is sourced from PubChem (CID 134141382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).