N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate

C70H95N15O13S4 — CID 158908212

IUPACN-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.[H]/N=C(\N)CCCCCNC(=O)c1csc(-c2csc(CNC(=O)CC3=C(C4=N[C@@H](C)CC4)C(=O)NC34CC4)n2)n1
InChIInChI=1S/C43H61N7O10S2.C27H34N8O3S2/c1-26-15-16-27(50(26)39(57)60-42(8,9)10)22-33(54)49-43(19-20-43)32(53)23-28(51)17-18-34-45-30(25-61-34)35-46-29(24-62-35)31(52)14-12-11-13-21-44-36(47-37(55)58-40(2,3)4)48-38(56)59-41(5,6)7;1-15-6-7-17(32-15)23-16(27(8-9-27)35-25(23)38)11-21(36)31-12-22-33-19(14-39-22)26-34-18(13-40-26)24(37)30-10-4-2-3-5-20(28)29/h22,24-26H,11-21,23H2,1-10H3,(H,49,54)(H2,44,47,48,55,56);13-15H,2-12H2,1H3,(H3,28,29)(H,30,37)(H,31,36)(H,35,38)/b27-22-;/t26-;15-/m00/s1
InChIKeyJGHVLUMZYIUVJV-QPKYYSCSSA-N
MW1482.89 g/mol
LogP10.91
Rot. Bonds29

About N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate

N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (PubChem CID 158908212) has the molecular formula C70H95N15O13S4 and a molecular weight of 1482.89 g/mol. Its IUPAC name is N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound NameN-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
PubChem CID158908212
Molecular FormulaC70H95N15O13S4
Molecular Weight1482.89 g/mol
Exact Mass1481.61
IUPAC NameN-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.[H]/N=C(\N)CCCCCNC(=O)c1csc(-c2csc(CNC(=O)CC3=C(C4=N[C@@H](C)CC4)C(=O)NC34CC4)n2)n1
InChIInChI=1S/C43H61N7O10S2.C27H34N8O3S2/c1-26-15-16-27(50(26)39(57)60-42(8,9)10)22-33(54)49-43(19-20-43)32(53)23-28(51)17-18-34-45-30(25-61-34)35-46-29(24-62-35)31(52)14-12-11-13-21-44-36(47-37(55)58-40(2,3)4)48-38(56)59-41(5,6)7;1-15-6-7-17(32-15)23-16(27(8-9-27)35-25(23)38)11-21(36)31-12-22-33-19(14-39-22)26-34-18(13-40-26)24(37)30-10-4-2-3-5-20(28)29/h22,24-26H,11-21,23H2,1-10H3,(H,49,54)(H2,44,47,48,55,56);13-15H,2-12H2,1H3,(H3,28,29)(H,30,37)(H,31,36)(H,35,38)/b27-22-;/t26-;15-/m00/s1
InChIKeyJGHVLUMZYIUVJV-QPKYYSCSSA-N
XLogP10.91
TPSA399.96 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.89
LogP ≤ 510.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (CID 158908212) is N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.[H]/N=C(\N)CCCCCNC(=O)c1csc(-c2csc(CNC(=O)CC3=C(C4=N[C@@H](C)CC4)C(=O)NC34CC4)n2)n1.
What is the InChIKey of N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is JGHVLUMZYIUVJV-QPKYYSCSSA-N. The full InChI is InChI=1S/C43H61N7O10S2.C27H34N8O3S2/c1-26-15-16-27(50(26)39(57)60-42(8,9)10)22-33(54)49-43(19-20-43)32(53)23-28(51)17-18-34-45-30(25-61-34)35-46-29(24-62-35)31(52)14-12-11-13-21-44-36(47-37(55)58-40(2,3)4)48-38(56)59-41(5,6)7;1-15-6-7-17(32-15)23-16(27(8-9-27)35-25(23)38)11-21(36)31-12-22-33-19(14-39-22)26-34-18(13-40-26)24(37)30-10-4-2-3-5-20(28)29/h22,24-26H,11-21,23H2,1-10H3,(H,49,54)(H2,44,47,48,55,56);13-15H,2-12H2,1H3,(H3,28,29)(H,30,37)(H,31,36)(H,35,38)/b27-22-;/t26-;15-/m00/s1.
What are the key properties of N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 1482.89 g/mol, XLogP of 10.91, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-6-iminohexyl)-2-[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]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 158908212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).