[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate

C31H39NO10S4 — CID 157124308

IUPAC[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate
SMILESCC(=O)CC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CSC(=O)C(CS)CC(C)=O)CC(C)=O)CC(C)=O)C(N)=O
InChIInChI=1S/C31H39NO10S4/c1-17(33)9-21(13-43)29(39)45-15-23(11-19(3)35)28(38)42-26-8-6-5-7-25(26)31(41)46-16-24(12-20(4)36)30(40)44-14-22(27(32)37)10-18(2)34/h5-8,21-24,43H,9-16H2,1-4H3,(H2,32,37)
InChIKeyGRXZRAVJVSQVLK-UHFFFAOYSA-N
MW713.92 g/mol
LogP3.78
Rot. Bonds21

About [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate

[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate (PubChem CID 157124308) has the molecular formula C31H39NO10S4 and a molecular weight of 713.92 g/mol. Its IUPAC name is [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate.

Molecular Properties

Compound Name[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate
PubChem CID157124308
Molecular FormulaC31H39NO10S4
Molecular Weight713.92 g/mol
Exact Mass713.15
IUPAC Name[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate
SMILESCC(=O)CC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CSC(=O)C(CS)CC(C)=O)CC(C)=O)CC(C)=O)C(N)=O
InChIInChI=1S/C31H39NO10S4/c1-17(33)9-21(13-43)29(39)45-15-23(11-19(3)35)28(38)42-26-8-6-5-7-25(26)31(41)46-16-24(12-20(4)36)30(40)44-14-22(27(32)37)10-18(2)34/h5-8,21-24,43H,9-16H2,1-4H3,(H2,32,37)
InChIKeyGRXZRAVJVSQVLK-UHFFFAOYSA-N
XLogP3.78
TPSA188.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid
CID 157205860
[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 4-oxo-2-(sulfanylmethyl)pentanoate;[4-(2,4-difluorophenyl)-2-(2-ethoxycarbonyl-4-oxopentyl)sulfanylcarbonylphenyl] 4-oxo-2-(sulfanylmethyl)pentanoate;[4-(2,4-difluorophenyl)-2-(2-methoxycarbonyl-4-oxopentyl)sulfanylcarbonylphenyl] 4-oxo-2-(sulfanylmethyl)pentanoate;5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid;2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid;5-(2,4-difluorophenyl)-2-[(2R)-4-oxo-2-(sulfanylmethyl)pentanoyl]oxybenzoic acid;5-(2,4-difluorophenyl)-2-[(2S)-4-oxo-2-(sulfanylmethyl)pentanoyl]oxybenzoic acid;5-(2,4-difluorophenyl)-2-[4-oxo-2-(sulfanylmethyl)pentanoyl]oxybenzoic acid;2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-(sulfanylmethyl)pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid
CID 159882627
5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid
CID 159882630
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 76698671
[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate
CID 89110043
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate
CID 161192815
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate?
The IUPAC name of [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate (CID 157124308) is [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate.
What is the SMILES notation for [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate?
The canonical SMILES for [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate is CC(=O)CC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CSC(=O)C(CS)CC(C)=O)CC(C)=O)CC(C)=O)C(N)=O.
What is the InChIKey of [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate?
The InChIKey is GRXZRAVJVSQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO10S4/c1-17(33)9-21(13-43)29(39)45-15-23(11-19(3)35)28(38)42-26-8-6-5-7-25(26)31(41)46-16-24(12-20(4)36)30(40)44-14-22(27(32)37)10-18(2)34/h5-8,21-24,43H,9-16H2,1-4H3,(H2,32,37).
What are the key properties of [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate?
[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate has a molecular weight of 713.92 g/mol, XLogP of 3.78, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate is sourced from PubChem (CID 157124308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).