(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide

C24H44N4O5S2 — CID 11846475

IUPAC(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C24H44N4O5S2/c1-5-6-10-25-22(31)16(2)13-21(30)19-14-34-11-8-7-9-12-35-15-20(27-18(4)29)24(33)26-17(3)23(32)28-19/h16-17,19-21,30H,5-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,32)/t16-,17+,19+,20+,21+/m1/s1
InChIKeyVYXXFBVJGVSFAC-DIZVHYTASA-N
MW532.77 g/mol
LogP1.43
Rot. Bonds8

About (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide

(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (PubChem CID 11846475) has the molecular formula C24H44N4O5S2 and a molecular weight of 532.77 g/mol. Its IUPAC name is (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide.

Molecular Properties

Compound Name(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
PubChem CID11846475
Molecular FormulaC24H44N4O5S2
Molecular Weight532.77 g/mol
Exact Mass532.28
IUPAC Name(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C24H44N4O5S2/c1-5-6-10-25-22(31)16(2)13-21(30)19-14-34-11-8-7-9-12-35-15-20(27-18(4)29)24(33)26-17(3)23(32)28-19/h16-17,19-21,30H,5-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,32)/t16-,17+,19+,20+,21+/m1/s1
InChIKeyVYXXFBVJGVSFAC-DIZVHYTASA-N
XLogP1.43
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.77
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1-Butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-EN-9-YL}-carbamic acid tert-butyl ester
CID 9547928
(2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-((E)-(4AS,12R,15S,17AS)-15-methyl-14,17-dioxo-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-tetradecahydro-1H-5,10-dithia-1,13,16-triaza-benzocycl opentadecen-12-YL)-butyramide
CID 9547929
(1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]cyclopentane-1-carboxamide
CID 11307634
tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadecan-9-yl]carbamate
CID 11846304
tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadecan-9-yl]carbamate
CID 11846305
tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
CID 11846473
(2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadecan-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
CID 11846474
(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
tert-butyl N-[(3R,6S,9R,13Z)-3-[(1S,3R)-3-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
CID 11846645
tert-butyl N-[(3R,6S,9R)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadecan-9-yl]carbamate
CID 11846965
tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3-(butylcarbamoyl)-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
CID 11846966
(2R,4S)-4-[(3R,6S,9R)-9-(acetylamino)-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadecan-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
CID 11846967

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The IUPAC name of (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (CID 11846475) is (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide.
What is the SMILES notation for (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The canonical SMILES for (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The InChIKey is VYXXFBVJGVSFAC-DIZVHYTASA-N. The full InChI is InChI=1S/C24H44N4O5S2/c1-5-6-10-25-22(31)16(2)13-21(30)19-14-34-11-8-7-9-12-35-15-20(27-18(4)29)24(33)26-17(3)23(32)28-19/h16-17,19-21,30H,5-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,32)/t16-,17+,19+,20+,21+/m1/s1.
What are the key properties of (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide has a molecular weight of 532.77 g/mol, XLogP of 1.43, 8 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)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclohexadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is sourced from PubChem (CID 11846475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).