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

C23H42N4O5S2 — CID 11846474

IUPAC(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C23H42N4O5S2/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h15-16,18-20,29H,5-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/t15-,16+,18+,19+,20+/m1/s1
InChIKeyYVEYBTMFDSNOKH-JVJLKXRTSA-N
MW518.75 g/mol
LogP1.04
Rot. Bonds8

About (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (PubChem CID 11846474) has the molecular formula C23H42N4O5S2 and a molecular weight of 518.75 g/mol. Its IUPAC name is (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
PubChem CID11846474
Molecular FormulaC23H42N4O5S2
Molecular Weight518.75 g/mol
Exact Mass518.26
IUPAC Name(2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C23H42N4O5S2/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h15-16,18-20,29H,5-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/t15-,16+,18+,19+,20+/m1/s1
InChIKeyYVEYBTMFDSNOKH-JVJLKXRTSA-N
XLogP1.04
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.75
LogP ≤ 51.04
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-diazacyclopentadec-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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide (CID 11846474) is (2R,4S)-4-[(3R,6S,9R)-9-acetamido-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-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-diazacyclopentadec-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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide?
The InChIKey is YVEYBTMFDSNOKH-JVJLKXRTSA-N. The full InChI is InChI=1S/C23H42N4O5S2/c1-5-6-9-24-21(30)15(2)12-20(29)18-13-33-10-7-8-11-34-14-19(26-17(4)28)23(32)25-16(3)22(31)27-18/h15-16,18-20,29H,5-14H2,1-4H3,(H,24,30)(H,25,32)(H,26,28)(H,27,31)/t15-,16+,18+,19+,20+/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-diazacyclopentadec-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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide has a molecular weight of 518.75 g/mol, XLogP of 1.04, 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-diazacyclopentadec-3-yl]-N-butyl-4-hydroxy-2-methylbutanamide is sourced from PubChem (CID 11846474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).