[(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C49H67N7O13S2 — CID 88559725

IUPAC[(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)COCC(=O)NCCS(=O)(=O)NC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C=O)N(C(C)=O)[C@@H](C[C@@H](C)O)[C@H]3C)CN2)c1
InChIInChI=1S/C49H67N7O13S2/c1-7-49(5,6)44(61)47(64)55-20-9-8-15-39(55)48(65)69-36(17-16-33-12-11-18-50-25-33)28-68-29-42(60)51-19-21-71(66,67)54-45(62)34-13-10-14-35(23-34)53-46(63)38-24-37(26-52-38)70-43-31(3)40(22-30(2)58)56(32(4)59)41(43)27-57/h10-14,18,23,25,27,30-31,36-40,52,58H,7-9,15-17,19-22,24,26,28-29H2,1-6H3,(H,51,60)(H,53,63)(H,54,62)/t30-,31-,36-,37+,38+,39+,40+/m1/s1
InChIKeyKBLZGDVVWGMSRP-IDEILZAESA-N
MW1026.24 g/mol
LogP2.66
Rot. Bonds24

About [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 88559725) has the molecular formula C49H67N7O13S2 and a molecular weight of 1026.24 g/mol. Its IUPAC name is [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID88559725
Molecular FormulaC49H67N7O13S2
Molecular Weight1026.24 g/mol
Exact Mass1025.42
IUPAC Name[(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)COCC(=O)NCCS(=O)(=O)NC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C=O)N(C(C)=O)[C@@H](C[C@@H](C)O)[C@H]3C)CN2)c1
InChIInChI=1S/C49H67N7O13S2/c1-7-49(5,6)44(61)47(64)55-20-9-8-15-39(55)48(65)69-36(17-16-33-12-11-18-50-25-33)28-68-29-42(60)51-19-21-71(66,67)54-45(62)34-13-10-14-35(23-34)53-46(63)38-24-37(26-52-38)70-43-31(3)40(22-30(2)58)56(32(4)59)41(43)27-57/h10-14,18,23,25,27,30-31,36-40,52,58H,7-9,15-17,19-22,24,26,28-29H2,1-6H3,(H,51,60)(H,53,63)(H,54,62)/t30-,31-,36-,37+,38+,39+,40+/m1/s1
InChIKeyKBLZGDVVWGMSRP-IDEILZAESA-N
XLogP2.66
TPSA276.88 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.24
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 88559725) is [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)COCC(=O)NCCS(=O)(=O)NC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C=O)N(C(C)=O)[C@@H](C[C@@H](C)O)[C@H]3C)CN2)c1.
What is the InChIKey of [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is KBLZGDVVWGMSRP-IDEILZAESA-N. The full InChI is InChI=1S/C49H67N7O13S2/c1-7-49(5,6)44(61)47(64)55-20-9-8-15-39(55)48(65)69-36(17-16-33-12-11-18-50-25-33)28-68-29-42(60)51-19-21-71(66,67)54-45(62)34-13-10-14-35(23-34)53-46(63)38-24-37(26-52-38)70-43-31(3)40(22-30(2)58)56(32(4)59)41(43)27-57/h10-14,18,23,25,27,30-31,36-40,52,58H,7-9,15-17,19-22,24,26,28-29H2,1-6H3,(H,51,60)(H,53,63)(H,54,62)/t30-,31-,36-,37+,38+,39+,40+/m1/s1.
What are the key properties of [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1026.24 g/mol, XLogP of 2.66, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[2-[[3-[[(2S,4S)-4-[[(2S,3R)-1-acetyl-5-formyl-2-[(2R)-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]sulfamoyl]ethylamino]-2-oxoethoxy]-4-pyridin-3-ylbutan-2-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 88559725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).