(4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid

C59H64N8O13 — CID 169276369

About (4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid

(4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 169276369) has the molecular formula C59H64N8O13 and a molecular weight of 1093.20 g/mol. Its IUPAC name is (4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 169276369
• Molecular Formula: C59H64N8O13
• Molecular Weight: 1093.20 g/mol
• Exact Mass: 1092.46
• IUPAC Name: (4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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]1OC(c3ccc(CC45CC(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)Cc7ccc(-c8nncnn8)cc7)cc6)(C4)C5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C59H64N8O13/c1-55-20-19-40(69)22-38(55)13-16-41-42-23-46-59(45(71)27-68,56(42,2)25-44(70)50(41)55)80-53(79-46)37-11-5-34(6-12-37)24-57-29-58(30-57,31-57)65-54(77)78-28-35-7-14-39(15-8-35)63-52(76)43(17-18-49(74)75)64-48(73)26-60-47(72)21-33-3-9-36(10-4-33)51-66-61-32-62-67-51/h3-12,14-15,19-20,22,32,41-44,46,50,53,68,70H,13,16-18,21,23-31H2,1-2H3,(H,60,72)(H,63,76)(H,64,73)(H,65,77)(H,74,75)/t41-,42-,43-,44-,46+,50+,53?,55-,56-,57?,58?,59+/m0/s1
• InChIKey: OPCPSXDNZJUSPK-YEABUHQZSA-N
• XLogP: 4.57
• TPSA: 307.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.20
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid (CID 169276369) is (4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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]1OC(c3ccc(CC45CC(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)Cc7ccc(-c8nncnn8)cc7)cc6)(C4)C5)cc3)O[C@]12C(=O)CO.

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

The InChIKey is OPCPSXDNZJUSPK-YEABUHQZSA-N. The full InChI is InChI=1S/C59H64N8O13/c1-55-20-19-40(69)22-38(55)13-16-41-42-23-46-59(45(71)27-68,56(42,2)25-44(70)50(41)55)80-53(79-46)37-11-5-34(6-12-37)24-57-29-58(30-57,31-57)65-54(77)78-28-35-7-14-39(15-8-35)63-52(76)43(17-18-49(74)75)64-48(73)26-60-47(72)21-33-3-9-36(10-4-33)51-66-61-32-62-67-51/h3-12,14-15,19-20,22,32,41-44,46,50,53,68,70H,13,16-18,21,23-31H2,1-2H3,(H,60,72)(H,63,76)(H,64,73)(H,65,77)(H,74,75)/t41-,42-,43-,44-,46+,50+,53?,55-,56-,57?,58?,59+/m0/s1.

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

(4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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 1093.20 g/mol, XLogP of 4.57, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[[3-[[4-[(1S,2S,4R,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]carbamoyloxymethyl]anilino]-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 169276369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).