4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C64H64N16O11S6 — CID 25141860

IUPAC4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)NCCCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)NC5CCC(C(=O)O)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1
InChIInChI=1S/C64H64N16O11S6/c1-29-45(81)23-80-50(29)61-77-44(28-96-61)58-73-40(24-93-58)48-36(17-18-37(70-48)57-75-41(26-94-57)52(84)69-34-13-11-33(12-14-34)63(89)90)56-74-42(25-92-56)53(85)71-38(22-46(65)82)59-79-47(30(2)97-59)55(87)78-49(51(83)32-7-4-3-5-8-32)60-76-43(27-95-60)54(86)72-39(62(80)88)21-31-9-15-35(16-10-31)91-20-6-19-68-64(66)67/h3-5,7-10,15-18,24-29,33-34,38-39,45,49-51,81,83H,6,11-14,19-23H2,1-2H3,(H2,65,82)(H,69,84)(H,71,85)(H,72,86)(H,78,87)(H,89,90)(H4,66,67,68)/t29-,33?,34?,38-,39-,45-,49-,50-,51+/m0/s1
InChIKeyDIJRSQMVDUXBQJ-DFYDQSIESA-N
MW1425.72 g/mol
LogP7.21
Rot. Bonds15

About 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 25141860) has the molecular formula C64H64N16O11S6 and a molecular weight of 1425.72 g/mol. Its IUPAC name is 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID25141860
Molecular FormulaC64H64N16O11S6
Molecular Weight1425.72 g/mol
Exact Mass1424.33
IUPAC Name4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)NCCCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)NC5CCC(C(=O)O)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1
InChIInChI=1S/C64H64N16O11S6/c1-29-45(81)23-80-50(29)61-77-44(28-96-61)58-73-40(24-93-58)48-36(17-18-37(70-48)57-75-41(26-94-57)52(84)69-34-13-11-33(12-14-34)63(89)90)56-74-42(25-92-56)53(85)71-38(22-46(65)82)59-79-47(30(2)97-59)55(87)78-49(51(83)32-7-4-3-5-8-32)60-76-43(27-95-60)54(86)72-39(62(80)88)21-31-9-15-35(16-10-31)91-20-6-19-68-64(66)67/h3-5,7-10,15-18,24-29,33-34,38-39,45,49-51,81,83H,6,11-14,19-23H2,1-2H3,(H2,65,82)(H,69,84)(H,71,85)(H,72,86)(H,78,87)(H,89,90)(H4,66,67,68)/t29-,33?,34?,38-,39-,45-,49-,50-,51+/m0/s1
InChIKeyDIJRSQMVDUXBQJ-DFYDQSIESA-N
XLogP7.21
TPSA418.92 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001425.72
LogP ≤ 57.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 25141860) is 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)NCCCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)NC5CCC(C(=O)O)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.
What is the InChIKey of 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DIJRSQMVDUXBQJ-DFYDQSIESA-N. The full InChI is InChI=1S/C64H64N16O11S6/c1-29-45(81)23-80-50(29)61-77-44(28-96-61)58-73-40(24-93-58)48-36(17-18-37(70-48)57-75-41(26-94-57)52(84)69-34-13-11-33(12-14-34)63(89)90)56-74-42(25-92-56)53(85)71-38(22-46(65)82)59-79-47(30(2)97-59)55(87)78-49(51(83)32-7-4-3-5-8-32)60-76-43(27-95-60)54(86)72-39(62(80)88)21-31-9-15-35(16-10-31)91-20-6-19-68-64(66)67/h3-5,7-10,15-18,24-29,33-34,38-39,45,49-51,81,83H,6,11-14,19-23H2,1-2H3,(H2,65,82)(H,69,84)(H,71,85)(H,72,86)(H,78,87)(H,89,90)(H4,66,67,68)/t29-,33?,34?,38-,39-,45-,49-,50-,51+/m0/s1.
What are the key properties of 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 1425.72 g/mol, XLogP of 7.21, 15 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-(3-carbamimidamidopropoxy)phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25141860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).