3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide

C37H44N8O9S2+2 — CID 146167612

IUPAC3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide
SMILESC[C@H]1CCC(CC(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(C(=O)C(=O)c4csc(CNC(=O)CC(=O)C5(NC(=O)CC6=[NH+][C@@H](C)CC6)CC5)n4)n3)CC2)=[NH+]1
InChIInChI=1S/C37H42N8O9S2/c1-19-3-5-21(40-19)11-30(51)44-36(7-8-36)26(47)13-28(49)38-15-25(46)23-17-56-35(43-23)34(54)33(53)24-18-55-32(42-24)16-39-29(50)14-27(48)37(9-10-37)45-31(52)12-22-6-4-20(2)41-22/h17-20H,3-16H2,1-2H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/p+2/t19-,20-/m0/s1
InChIKeyYCRYIWFZZHVJSP-PMACEKPBSA-P
MW808.94 g/mol
LogP-2.02
Rot. Bonds20

About 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide

3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide (PubChem CID 146167612) has the molecular formula C37H44N8O9S2+2 and a molecular weight of 808.94 g/mol. Its IUPAC name is 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide
PubChem CID146167612
Molecular FormulaC37H44N8O9S2+2
Molecular Weight808.94 g/mol
Exact Mass808.27
IUPAC Name3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide
SMILESC[C@H]1CCC(CC(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(C(=O)C(=O)c4csc(CNC(=O)CC(=O)C5(NC(=O)CC6=[NH+][C@@H](C)CC6)CC5)n4)n3)CC2)=[NH+]1
InChIInChI=1S/C37H42N8O9S2/c1-19-3-5-21(40-19)11-30(51)44-36(7-8-36)26(47)13-28(49)38-15-25(46)23-17-56-35(43-23)34(54)33(53)24-18-55-32(42-24)16-39-29(50)14-27(48)37(9-10-37)45-31(52)12-22-6-4-20(2)41-22/h17-20H,3-16H2,1-2H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/p+2/t19-,20-/m0/s1
InChIKeyYCRYIWFZZHVJSP-PMACEKPBSA-P
XLogP-2.02
TPSA255.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide with MolForge

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Related Compounds

Colibactin
CID 138805674
3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide
CID 162413461
2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]-N-[[4-[2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 162413462
2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-1-imino-2-oxoethyl)thiazole-4-carboxylic acid
CID 138857330
2-(1-amino-2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-2-oxoethyl)thiazole-4-carboxylic acid
CID 138857342
2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-2-oxoacetyl)thiazole-4-carboxylic acid
CID 138857350
Precolibactin 16a
CID 146036903
Precolibactin 16b
CID 146037289
Precolibactin 1491
CID 146037331
(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide
CID 159051052
tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
CID 167508978
(2S)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrole;N-[2-[2-[2-[2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-4-(methylamino)-3-oxohexanamide;2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetaldehyde
CID 167508979

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?
The IUPAC name of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide (CID 146167612) is 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide.
What is the SMILES notation for 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?
The canonical SMILES for 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide is C[C@H]1CCC(CC(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(C(=O)C(=O)c4csc(CNC(=O)CC(=O)C5(NC(=O)CC6=[NH+][C@@H](C)CC6)CC5)n4)n3)CC2)=[NH+]1.
What is the InChIKey of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?
The InChIKey is YCRYIWFZZHVJSP-PMACEKPBSA-P. The full InChI is InChI=1S/C37H42N8O9S2/c1-19-3-5-21(40-19)11-30(51)44-36(7-8-36)26(47)13-28(49)38-15-25(46)23-17-56-35(43-23)34(54)33(53)24-18-55-32(42-24)16-39-29(50)14-27(48)37(9-10-37)45-31(52)12-22-6-4-20(2)41-22/h17-20H,3-16H2,1-2H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/p+2/t19-,20-/m0/s1.
What are the key properties of 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide?
3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide has a molecular weight of 808.94 g/mol, XLogP of -2.02, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-N-[[4-[2-[4-[2-[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]-3-oxopropanamide is sourced from PubChem (CID 146167612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).