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

C21H37N3O4S2 — CID 11846478

IUPAC(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSCCC(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6+/t15-,16+,17+,18+/m1/s1
InChIKeySZQXWWGPBYKSPP-YZWLLOJKSA-N
MW459.68 g/mol
LogP1.71
Rot. Bonds7

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

(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide (PubChem CID 11846478) has the molecular formula C21H37N3O4S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide
PubChem CID11846478
Molecular FormulaC21H37N3O4S2
Molecular Weight459.68 g/mol
Exact Mass459.22
IUPAC Name(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSCCC(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6+/t15-,16+,17+,18+/m1/s1
InChIKeySZQXWWGPBYKSPP-YZWLLOJKSA-N
XLogP1.71
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide?
The IUPAC name of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide (CID 11846478) is (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide.
What is the SMILES notation for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide?
The canonical SMILES for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSCCC(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide?
The InChIKey is SZQXWWGPBYKSPP-YZWLLOJKSA-N. The full InChI is InChI=1S/C21H37N3O4S2/c1-4-5-9-22-20(27)15(2)13-18(25)17-14-30-11-7-6-10-29-12-8-19(26)23-16(3)21(28)24-17/h6-7,15-18,25H,4-5,8-14H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/b7-6+/t15-,16+,17+,18+/m1/s1.
What are the key properties of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide?
(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide has a molecular weight of 459.68 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(3R,6S,13E)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-3-yl]butanamide is sourced from PubChem (CID 11846478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).