(4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid

C22H24N4O6S2 — CID 10649186

IUPAC(4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)NC1=O
InChIInChI=1S/C22H24N4O6S2/c23-16(9-12-1-7-15(27)8-2-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-3-5-14(6-4-13)24-21(17)30/h1-8,16-18,27H,9-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1
InChIKeyQKXMMUVISHXOJY-BZSNNMDCSA-N
MW504.59 g/mol
LogP0.96
Rot. Bonds5

About (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid

(4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid (PubChem CID 10649186) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid.

Molecular Properties

Compound Name(4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid
PubChem CID10649186
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC Name(4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)NC1=O
InChIInChI=1S/C22H24N4O6S2/c23-16(9-12-1-7-15(27)8-2-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-3-5-14(6-4-13)24-21(17)30/h1-8,16-18,27H,9-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1
InChIKeyQKXMMUVISHXOJY-BZSNNMDCSA-N
XLogP0.96
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid with MolForge

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Related Compounds

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CID 54584266
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
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(2S)-3-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44279081

Frequently Asked Questions

What is the IUPAC name of (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid?
The IUPAC name of (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid (CID 10649186) is (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid.
What is the SMILES notation for (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid?
The canonical SMILES for (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)NC1=O.
What is the InChIKey of (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid?
The InChIKey is QKXMMUVISHXOJY-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c23-16(9-12-1-7-15(27)8-2-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-3-5-14(6-4-13)24-21(17)30/h1-8,16-18,27H,9-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1.
What are the key properties of (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid?
(4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid has a molecular weight of 504.59 g/mol, XLogP of 0.96, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,11-dioxo-6,7-dithia-2,10-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-9-carboxylic acid is sourced from PubChem (CID 10649186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).