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

C25H46N4O5S2 — CID 11846967

IUPAC(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C25H46N4O5S2/c1-5-6-11-26-23(32)17(2)14-22(31)20-15-35-12-9-7-8-10-13-36-16-21(28-19(4)30)25(34)27-18(3)24(33)29-20/h17-18,20-22,31H,5-16H2,1-4H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
InChIKeyWXFJCFOXVBDBRG-NQOGSSOHSA-N
MW546.80 g/mol
LogP1.82
Rot. Bonds8

About (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadec-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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (PubChem CID 11846967) has the molecular formula C25H46N4O5S2 and a molecular weight of 546.80 g/mol. Its IUPAC name is (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadec-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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
PubChem CID11846967
Molecular FormulaC25H46N4O5S2
Molecular Weight546.80 g/mol
Exact Mass546.29
IUPAC Name(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C25H46N4O5S2/c1-5-6-11-26-23(32)17(2)14-22(31)20-15-35-12-9-7-8-10-13-36-16-21(28-19(4)30)25(34)27-18(3)24(33)29-20/h17-18,20-22,31H,5-16H2,1-4H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
InChIKeyWXFJCFOXVBDBRG-NQOGSSOHSA-N
XLogP1.82
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.80
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-diazacycloheptadec-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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (CID 11846967) is (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacycloheptadec-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-diazacycloheptadec-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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The InChIKey is WXFJCFOXVBDBRG-NQOGSSOHSA-N. The full InChI is InChI=1S/C25H46N4O5S2/c1-5-6-11-26-23(32)17(2)14-22(31)20-15-35-12-9-7-8-10-13-36-16-21(28-19(4)30)25(34)27-18(3)24(33)29-20/h17-18,20-22,31H,5-16H2,1-4H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/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-diazacycloheptadec-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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide has a molecular weight of 546.80 g/mol, XLogP of 1.82, 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-diazacycloheptadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is sourced from PubChem (CID 11846967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).