2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid

C25H38N6O8S — CID 135746200

IUPAC2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N32
InChIInChI=1S/C25H38N6O8S/c1-11(2)7-14-21(35)29-15(8-19(33)34)22(36)30-20(12(3)4)24(38)28-13-5-6-18-31(25(13)39)16(10-40-18)23(37)26-9-17(32)27-14/h11-16,18,20H,5-10H2,1-4H3,(H,26,37)(H,27,32)(H,28,38)(H,29,35)(H,30,36)(H,33,34)/t13-,14-,15+,16-,18-,20-/m0/s1
InChIKeyJUJYRLDRMZXTIS-DNFMLFRZSA-N
MW582.68 g/mol
LogP-1.70
Rot. Bonds5

About 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid

2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid (PubChem CID 135746200) has the molecular formula C25H38N6O8S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid
PubChem CID135746200
Molecular FormulaC25H38N6O8S
Molecular Weight582.68 g/mol
Exact Mass582.25
IUPAC Name2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N32
InChIInChI=1S/C25H38N6O8S/c1-11(2)7-14-21(35)29-15(8-19(33)34)22(36)30-20(12(3)4)24(38)28-13-5-6-18-31(25(13)39)16(10-40-18)23(37)26-9-17(32)27-14/h11-16,18,20H,5-10H2,1-4H3,(H,26,37)(H,27,32)(H,28,38)(H,29,35)(H,30,36)(H,33,34)/t13-,14-,15+,16-,18-,20-/m0/s1
InChIKeyJUJYRLDRMZXTIS-DNFMLFRZSA-N
XLogP-1.70
TPSA203.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid?
The IUPAC name of 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid (CID 135746200) is 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid.
What is the SMILES notation for 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid?
The canonical SMILES for 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N32.
What is the InChIKey of 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid?
The InChIKey is JUJYRLDRMZXTIS-DNFMLFRZSA-N. The full InChI is InChI=1S/C25H38N6O8S/c1-11(2)7-14-21(35)29-15(8-19(33)34)22(36)30-20(12(3)4)24(38)28-13-5-6-18-31(25(13)39)16(10-40-18)23(37)26-9-17(32)27-14/h11-16,18,20H,5-10H2,1-4H3,(H,26,37)(H,27,32)(H,28,38)(H,29,35)(H,30,36)(H,33,34)/t13-,14-,15+,16-,18-,20-/m0/s1.
What are the key properties of 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid?
2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid has a molecular weight of 582.68 g/mol, XLogP of -1.70, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7S,10R,13S,16S,19S)-7-(2-methylpropyl)-2,5,8,11,14,23-hexaoxo-13-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-10-yl]acetic acid is sourced from PubChem (CID 135746200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).