(4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C66H66N6O14S — CID 177092422

About (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 177092422) has the molecular formula C66H66N6O14S and a molecular weight of 1199.35 g/mol. Its IUPAC name is (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 177092422
• Molecular Formula: C66H66N6O14S
• Molecular Weight: 1199.35 g/mol
• Exact Mass: 1198.44
• IUPAC Name: (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(Cc4nc(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)cc5)cs4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C66H66N6O14S/c1-64-28-27-46(74)30-44(64)19-22-47-48-31-53-66(52(76)35-73,65(48,2)32-51(75)60(47)64)86-62(85-53)42-15-11-38(12-16-42)29-57-70-54(37-87-57)71-63(83)84-36-39-13-20-45(21-14-39)68-61(82)49(23-26-59(80)81)69-56(78)33-67-55(77)24-25-58(79)72-34-43-9-4-3-7-40(43)17-18-41-8-5-6-10-50(41)72/h3-16,20-21,27-28,30,37,47-49,51,53,60,62,73,75H,19,22-26,29,31-36H2,1-2H3,(H,67,77)(H,68,82)(H,69,78)(H,71,83)(H,80,81)/t47-,48-,49-,51-,53+,60+,62-,64-,65-,66+/m0/s1
• InChIKey: PUYUBXDLJWGKCT-HBWXJIELSA-N
• XLogP: 7.22
• TPSA: 289.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1199.35
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 177092422) is (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(Cc4nc(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)cc5)cs4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is PUYUBXDLJWGKCT-HBWXJIELSA-N. The full InChI is InChI=1S/C66H66N6O14S/c1-64-28-27-46(74)30-44(64)19-22-47-48-31-53-66(52(76)35-73,65(48,2)32-51(75)60(47)64)86-62(85-53)42-15-11-38(12-16-42)29-57-70-54(37-87-57)71-63(83)84-36-39-13-20-45(21-14-39)68-61(82)49(23-26-59(80)81)69-56(78)33-67-55(77)24-25-58(79)72-34-43-9-4-3-7-40(43)17-18-41-8-5-6-10-50(41)72/h3-16,20-21,27-28,30,37,47-49,51,53,60,62,73,75H,19,22-26,29,31-36H2,1-2H3,(H,67,77)(H,68,82)(H,69,78)(H,71,83)(H,80,81)/t47-,48-,49-,51-,53+,60+,62-,64-,65-,66+/m0/s1.

What are the key properties of (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1199.35 g/mol, XLogP of 7.22, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-[4-[[2-[[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-4-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 177092422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).