(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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C68H71N5O14 — CID 169276484

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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 169276484) has the molecular formula C68H71N5O14 and a molecular weight of 1182.34 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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 169276484
• Molecular Formula: C68H71N5O14
• Molecular Weight: 1182.34 g/mol
• Exact Mass: 1181.50
• 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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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](C34CC(Cc5cccc(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N7Cc8ccccc8C#Cc8ccccc87)cc6)c5)(C3)C4)O[C@]12C(=O)CO
• InChI: InChI=1S/C68H71N5O14/c1-64-27-26-48(75)29-45(64)18-21-49-50-30-55-68(54(77)35-74,65(50,2)32-53(76)60(49)64)87-62(86-55)67-37-66(38-67,39-67)31-41-8-7-12-47(28-41)71-63(84)85-36-40-14-19-46(20-15-40)70-61(83)51(22-25-59(81)82)72-57(79)33-69-56(78)23-24-58(80)73-34-44-11-4-3-9-42(44)16-17-43-10-5-6-13-52(43)73/h3-15,19-20,26-29,49-51,53,55,60,62,74,76H,18,21-25,30-39H2,1-2H3,(H,69,78)(H,70,83)(H,71,84)(H,72,79)(H,81,82)/t49-,50-,51-,53-,55+,60+,62+,64-,65-,66?,67?,68+/m0/s1
• InChIKey: QQEWPJFEJUGSCX-VRSKLHQJSA-N
• XLogP: 7.21
• TPSA: 276.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1182.34
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 169276484) 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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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](C34CC(Cc5cccc(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N7Cc8ccccc8C#Cc8ccccc87)cc6)c5)(C3)C4)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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is QQEWPJFEJUGSCX-VRSKLHQJSA-N. The full InChI is InChI=1S/C68H71N5O14/c1-64-27-26-48(75)29-45(64)18-21-49-50-30-55-68(54(77)35-74,65(50,2)32-53(76)60(49)64)87-62(86-55)67-37-66(38-67,39-67)31-41-8-7-12-47(28-41)71-63(84)85-36-40-14-19-46(20-15-40)70-61(83)51(22-25-59(81)82)72-57(79)33-69-56(78)23-24-58(80)73-34-44-11-4-3-9-42(44)16-17-43-10-5-6-13-52(43)73/h3-15,19-20,26-29,49-51,53,55,60,62,74,76H,18,21-25,30-39H2,1-2H3,(H,69,78)(H,70,83)(H,71,84)(H,72,79)(H,81,82)/t49-,50-,51-,53-,55+,60+,62+,64-,65-,66?,67?,68+/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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1182.34 g/mol, XLogP of 7.21, 19 rotatable bonds, 7 hydrogen bond donors, and 13 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-[[3-[[3-[(1S,2S,4R,6R,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]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 169276484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).