(4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid

C51H57N7O11 — CID 169276349

About (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid

(4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 169276349) has the molecular formula C51H57N7O11 and a molecular weight of 944.05 g/mol. Its IUPAC name is (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 169276349
• Molecular Formula: C51H57N7O11
• Molecular Weight: 944.05 g/mol
• Exact Mass: 943.41
• IUPAC Name: (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic 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(CC45CC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)Cc6ccc(-c7nncnn7)cc6)(C4)C5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C51H57N7O11/c1-47-16-15-33(60)18-32(47)11-12-34-35-19-39-51(38(62)23-59,48(35,2)21-37(61)43(34)47)69-46(68-39)31-9-5-29(6-10-31)20-49-24-50(25-49,26-49)56-45(67)36(13-14-42(65)66)55-41(64)22-52-40(63)17-28-3-7-30(8-4-28)44-57-53-27-54-58-44/h3-10,15-16,18,27,34-37,39,43,46,59,61H,11-14,17,19-26H2,1-2H3,(H,52,63)(H,55,64)(H,56,67)(H,65,66)/t34-,35-,36-,37-,39+,43+,46-,47-,48-,49?,50?,51+/m0/s1
• InChIKey: YDQUKAGVCGOZCH-ANCBISNCSA-N
• XLogP: 2.83
• TPSA: 269.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.05
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid (CID 169276349) is (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic 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(CC45CC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)Cc6ccc(-c7nncnn7)cc6)(C4)C5)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is YDQUKAGVCGOZCH-ANCBISNCSA-N. The full InChI is InChI=1S/C51H57N7O11/c1-47-16-15-33(60)18-32(47)11-12-34-35-19-39-51(38(62)23-59,48(35,2)21-37(61)43(34)47)69-46(68-39)31-9-5-29(6-10-31)20-49-24-50(25-49,26-49)56-45(67)36(13-14-42(65)66)55-41(64)22-52-40(63)17-28-3-7-30(8-4-28)44-57-53-27-54-58-44/h3-10,15-16,18,27,34-37,39,43,46,59,61H,11-14,17,19-26H2,1-2H3,(H,52,63)(H,55,64)(H,56,67)(H,65,66)/t34-,35-,36-,37-,39+,43+,46-,47-,48-,49?,50?,51+/m0/s1.

What are the key properties of (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

(4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 944.05 g/mol, XLogP of 2.83, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[3-[[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-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 169276349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).