S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate

C45H65N9O10S3 — CID 121232599

IUPACS-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)SCCNC(C)=O)cs1)=N2
InChIInChI=1S/C45H65N9O10S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(58)50-30(22-34(46)57)40(61)49-28(2)16-17-44-24-37(60)53-43(18-19-43)33(56)23-36(59)48-25-38-52-32(27-66-38)45(63,64-44)39(54-44)41-51-31(26-67-41)42(62)65-21-20-47-29(3)55/h26-28,30,63H,4-25H2,1-3H3,(H2,46,57)(H,47,55)(H,48,59)(H,49,61)(H,50,58)(H,53,60)/t28-,30+,44?,45?/m0/s1
InChIKeyZKBXYZPEDCMTDE-GZKWYJPRSA-N
MW988.27 g/mol
LogP3.94
Rot. Bonds25

About S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate

S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate (PubChem CID 121232599) has the molecular formula C45H65N9O10S3 and a molecular weight of 988.27 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate
PubChem CID121232599
Molecular FormulaC45H65N9O10S3
Molecular Weight988.27 g/mol
Exact Mass987.40
IUPAC NameS-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)SCCNC(C)=O)cs1)=N2
InChIInChI=1S/C45H65N9O10S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(58)50-30(22-34(46)57)40(61)49-28(2)16-17-44-24-37(60)53-43(18-19-43)33(56)23-36(59)48-25-38-52-32(27-66-38)45(63,64-44)39(54-44)41-51-31(26-67-41)42(62)65-21-20-47-29(3)55/h26-28,30,63H,4-25H2,1-3H3,(H2,46,57)(H,47,55)(H,48,59)(H,49,61)(H,50,58)(H,53,60)/t28-,30+,44?,45?/m0/s1
InChIKeyZKBXYZPEDCMTDE-GZKWYJPRSA-N
XLogP3.94
TPSA290.33 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.27
LogP ≤ 53.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate with MolForge

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Related Compounds

Precolibactin-886
CID 121232614
Precolibactin-943
CID 138455092
Colibactin-562
CID 138455093
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-hydroxyethyl)thiazole-4-carboxylic acid
CID 138857335
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)-1-azido-2-hydroxyethyl)thiazole-4-carboxylic acid
CID 138857346
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

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate?
The IUPAC name of S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate (CID 121232599) is S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)SCCNC(C)=O)cs1)=N2.
What is the InChIKey of S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate?
The InChIKey is ZKBXYZPEDCMTDE-GZKWYJPRSA-N. The full InChI is InChI=1S/C45H65N9O10S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(58)50-30(22-34(46)57)40(61)49-28(2)16-17-44-24-37(60)53-43(18-19-43)33(56)23-36(59)48-25-38-52-32(27-66-38)45(63,64-44)39(54-44)41-51-31(26-67-41)42(62)65-21-20-47-29(3)55/h26-28,30,63H,4-25H2,1-3H3,(H2,46,57)(H,47,55)(H,48,59)(H,49,61)(H,50,58)(H,53,60)/t28-,30+,44?,45?/m0/s1.
What are the key properties of S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate?
S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate has a molecular weight of 988.27 g/mol, XLogP of 3.94, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 121232599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).