(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide

C21H38N4O4S2 — CID 23647294

IUPAC(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C21H38N4O4S2/c1-4-5-8-23-19(27)14(2)11-18(26)17-13-31-10-7-6-9-30-12-16(22)21(29)24-15(3)20(28)25-17/h6-7,14-18,26H,4-5,8-13,22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)/b7-6+/t14-,15+,16+,17+,18+/m1/s1
InChIKeyQYSCOHAPCWUIOV-XRDOCWIKSA-N
MW474.69 g/mol
LogP0.64
Rot. Bonds7

About (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide

(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (PubChem CID 23647294) has the molecular formula C21H38N4O4S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide.

Molecular Properties

Compound Name(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
PubChem CID23647294
Molecular FormulaC21H38N4O4S2
Molecular Weight474.69 g/mol
Exact Mass474.23
IUPAC Name(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C21H38N4O4S2/c1-4-5-8-23-19(27)14(2)11-18(26)17-13-31-10-7-6-9-30-12-16(22)21(29)24-15(3)20(28)25-17/h6-7,14-18,26H,4-5,8-13,22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)/b7-6+/t14-,15+,16+,17+,18+/m1/s1
InChIKeyQYSCOHAPCWUIOV-XRDOCWIKSA-N
XLogP0.64
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The IUPAC name of (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (CID 23647294) is (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide.
What is the SMILES notation for (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The canonical SMILES for (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](N)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The InChIKey is QYSCOHAPCWUIOV-XRDOCWIKSA-N. The full InChI is InChI=1S/C21H38N4O4S2/c1-4-5-8-23-19(27)14(2)11-18(26)17-13-31-10-7-6-9-30-12-16(22)21(29)24-15(3)20(28)25-17/h6-7,14-18,26H,4-5,8-13,22H2,1-3H3,(H,23,27)(H,24,29)(H,25,28)/b7-6+/t14-,15+,16+,17+,18+/m1/s1.
What are the key properties of (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
(2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide has a molecular weight of 474.69 g/mol, XLogP of 0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(3R,6S,9R,13E)-9-amino-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is sourced from PubChem (CID 23647294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).