(2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid

C29H35N3O7S — CID 169492478

IUPAC(2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid
SMILESCOC(=O)c1cccc2nc3c([C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](CCCC(C)C)C(=O)OC)cccc3nc12
InChIInChI=1S/C29H35N3O7S/c1-16(2)9-6-12-20(29(37)39-5)26(40-15-23(27(34)35)30-17(3)33)18-10-7-13-21-24(18)31-22-14-8-11-19(25(22)32-21)28(36)38-4/h7-8,10-11,13-14,16,20,23,26H,6,9,12,15H2,1-5H3,(H,30,33)(H,34,35)/t20-,23+,26-/m1/s1
InChIKeyYLDPDFAIPWIXPA-UVWWXKGLSA-N
MW569.68 g/mol
LogP4.55
Rot. Bonds13

About (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid (PubChem CID 169492478) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid
PubChem CID169492478
Molecular FormulaC29H35N3O7S
Molecular Weight569.68 g/mol
Exact Mass569.22
IUPAC Name(2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid
SMILESCOC(=O)c1cccc2nc3c([C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](CCCC(C)C)C(=O)OC)cccc3nc12
InChIInChI=1S/C29H35N3O7S/c1-16(2)9-6-12-20(29(37)39-5)26(40-15-23(27(34)35)30-17(3)33)18-10-7-13-21-24(18)31-22-14-8-11-19(25(22)32-21)28(36)38-4/h7-8,10-11,13-14,16,20,23,26H,6,9,12,15H2,1-5H3,(H,30,33)(H,34,35)/t20-,23+,26-/m1/s1
InChIKeyYLDPDFAIPWIXPA-UVWWXKGLSA-N
XLogP4.55
TPSA144.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid (CID 169492478) is (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid is COC(=O)c1cccc2nc3c([C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](CCCC(C)C)C(=O)OC)cccc3nc12.
What is the InChIKey of (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid?
The InChIKey is YLDPDFAIPWIXPA-UVWWXKGLSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-16(2)9-6-12-20(29(37)39-5)26(40-15-23(27(34)35)30-17(3)33)18-10-7-13-21-24(18)31-22-14-8-11-19(25(22)32-21)28(36)38-4/h7-8,10-11,13-14,16,20,23,26H,6,9,12,15H2,1-5H3,(H,30,33)(H,34,35)/t20-,23+,26-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid has a molecular weight of 569.68 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1S,2S)-2-methoxycarbonyl-1-(6-methoxycarbonylphenazin-1-yl)-6-methylheptyl]sulfanylpropanoic acid is sourced from PubChem (CID 169492478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).