2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C25H31N7O7S2 — CID 144975436

IUPAC2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(Cc2cn(CCCSNC(=O)[C@H](Cc3ccccc3)NC=O)nn2)C1=O)C(=O)O
InChIInChI=1S/C25H31N7O7S2/c1-16(34)27-20(25(38)39)14-40-21-11-22(35)32(24(21)37)13-18-12-31(30-28-18)8-5-9-41-29-23(36)19(26-15-33)10-17-6-3-2-4-7-17/h2-4,6-7,12,15,19-21H,5,8-11,13-14H2,1H3,(H,26,33)(H,27,34)(H,29,36)(H,38,39)/t19-,20?,21?/m0/s1
InChIKeyMROYEVMKNWIZIW-MWXLCCTBSA-N
MW605.70 g/mol
LogP-0.26
Rot. Bonds17

About 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 144975436) has the molecular formula C25H31N7O7S2 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID144975436
Molecular FormulaC25H31N7O7S2
Molecular Weight605.70 g/mol
Exact Mass605.17
IUPAC Name2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(Cc2cn(CCCSNC(=O)[C@H](Cc3ccccc3)NC=O)nn2)C1=O)C(=O)O
InChIInChI=1S/C25H31N7O7S2/c1-16(34)27-20(25(38)39)14-40-21-11-22(35)32(24(21)37)13-18-12-31(30-28-18)8-5-9-41-29-23(36)19(26-15-33)10-17-6-3-2-4-7-17/h2-4,6-7,12,15,19-21H,5,8-11,13-14H2,1H3,(H,26,33)(H,27,34)(H,29,36)(H,38,39)/t19-,20?,21?/m0/s1
InChIKeyMROYEVMKNWIZIW-MWXLCCTBSA-N
XLogP-0.26
TPSA192.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 138630639
6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
CID 146387487
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 126745861
(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid
CID 144975415
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
2-acetamido-3-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43843972
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 144975436) is 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)NC(CSC1CC(=O)N(Cc2cn(CCCSNC(=O)[C@H](Cc3ccccc3)NC=O)nn2)C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is MROYEVMKNWIZIW-MWXLCCTBSA-N. The full InChI is InChI=1S/C25H31N7O7S2/c1-16(34)27-20(25(38)39)14-40-21-11-22(35)32(24(21)37)13-18-12-31(30-28-18)8-5-9-41-29-23(36)19(26-15-33)10-17-6-3-2-4-7-17/h2-4,6-7,12,15,19-21H,5,8-11,13-14H2,1H3,(H,26,33)(H,27,34)(H,29,36)(H,38,39)/t19-,20?,21?/m0/s1.
What are the key properties of 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 605.70 g/mol, XLogP of -0.26, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-[[1-[3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]sulfanylpropyl]triazol-4-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 144975436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).