2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

C59H56N14O12S5 — CID 162821072

About 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid (PubChem CID 162821072) has the molecular formula C59H56N14O12S5 and a molecular weight of 1313.52 g/mol. Its IUPAC name is 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
• PubChem CID: 162821072
• Molecular Formula: C59H56N14O12S5
• Molecular Weight: 1313.52 g/mol
• Exact Mass: 1312.28
• IUPAC Name: 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
• SMILES: C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)C2[C@@H](C)CC(O)N2C(=O)[C@H](C(O)c2ccccc2)NC(=O)C2CSC(=N2)[C@@H](c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)C2NC3OC2C)n1)C(=O)O
• InChI: InChI=1S/C59H56N14O12S5/c1-24-18-39(75)73-45(24)57-68-37(23-89-57)54-65-34(20-86-54)43-31(16-17-32(63-43)53-66-35(21-87-53)48(78)61-25(2)47(77)62-26(3)59(83)84)52-71-40(27(4)85-52)50(80)64-33(19-38(60)74)55-72-41(28(5)90-55)51(81)69-42(29-12-8-6-9-13-29)56-67-36(22-88-56)49(79)70-44(58(73)82)46(76)30-14-10-7-11-15-30/h6-17,20-21,23-24,27,33,36,39-40,42,44-46,52,71,75-76H,2-3,18-19,22H2,1,4-5H3,(H2,60,74)(H,61,78)(H,62,77)(H,64,80)(H,69,81)(H,70,79)(H,83,84)/t24-,27?,33-,36?,39?,40?,42+,44-,45?,46?,52?/m0/s1
• InChIKey: ZNQZLWNLINTDTL-RLYMAQGASA-N
• XLogP: 4.73
• TPSA: 384.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

The IUPAC name of 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid (CID 162821072) is 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid.

What is the SMILES notation for 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

The canonical SMILES for 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid is C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)C2[C@@H](C)CC(O)N2C(=O)[C@H](C(O)c2ccccc2)NC(=O)C2CSC(=N2)[C@@H](c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)C2NC3OC2C)n1)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

The InChIKey is ZNQZLWNLINTDTL-RLYMAQGASA-N. The full InChI is InChI=1S/C59H56N14O12S5/c1-24-18-39(75)73-45(24)57-68-37(23-89-57)54-65-34(20-86-54)43-31(16-17-32(63-43)53-66-35(21-87-53)48(78)61-25(2)47(77)62-26(3)59(83)84)52-71-40(27(4)85-52)50(80)64-33(19-38(60)74)55-72-41(28(5)90-55)51(81)69-42(29-12-8-6-9-13-29)56-67-36(22-88-56)49(79)70-44(58(73)82)46(76)30-14-10-7-11-15-30/h6-17,20-21,23-24,27,33,36,39-40,42,44-46,52,71,75-76H,2-3,18-19,22H2,1,4-5H3,(H2,60,74)(H,61,78)(H,62,77)(H,64,80)(H,69,81)(H,70,79)(H,83,84)/t24-,27?,33-,36?,39?,40?,42+,44-,45?,46?,52?/m0/s1.

What are the key properties of 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid has a molecular weight of 1313.52 g/mol, XLogP of 4.73, 11 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(7S,12S,19R,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-12-[hydroxy(phenyl)methyl]-7,23,30-trimethyl-11,14,21,28-tetraoxo-19-phenyl-31-oxa-4,17,24,41-tetrathia-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),18(45),22,25(44),33(38),34,36,39-decaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid is sourced from PubChem (CID 162821072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).