(4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid

C44H57N3O10 — CID 169276619

About (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid (PubChem CID 169276619) has the molecular formula C44H57N3O10 and a molecular weight of 787.95 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid
• PubChem CID: 169276619
• Molecular Formula: C44H57N3O10
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.40
• IUPAC Name: (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-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(CC45CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CN)(CC4)CC5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C44H57N3O10/c1-40-12-11-28(49)19-27(40)7-8-29-30-20-34-44(33(51)24-48,41(30,2)22-32(50)37(29)40)57-39(56-34)26-5-3-25(4-6-26)21-42-13-16-43(17-14-42,18-15-42)47-38(55)31(9-10-36(53)54)46-35(52)23-45/h3-6,11-12,19,29-32,34,37,39,48,50H,7-10,13-18,20-24,45H2,1-2H3,(H,46,52)(H,47,55)(H,53,54)/t29-,30-,31-,32-,34+,37+,39+,40-,41-,42?,43?,44+/m0/s1
• InChIKey: RWBKXECGILTWFQ-NEMOQGIBSA-N
• XLogP: 3.35
• TPSA: 214.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid (CID 169276619) is (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-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(CC45CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CN)(CC4)CC5)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

The InChIKey is RWBKXECGILTWFQ-NEMOQGIBSA-N. The full InChI is InChI=1S/C44H57N3O10/c1-40-12-11-28(49)19-27(40)7-8-29-30-20-34-44(33(51)24-48,41(30,2)22-32(50)37(29)40)57-39(56-34)26-5-3-25(4-6-26)21-42-13-16-43(17-14-42,18-15-42)47-38(55)31(9-10-36(53)54)46-35(52)23-45/h3-6,11-12,19,29-32,34,37,39,48,50H,7-10,13-18,20-24,45H2,1-2H3,(H,46,52)(H,47,55)(H,53,54)/t29-,30-,31-,32-,34+,37+,39+,40-,41-,42?,43?,44+/m0/s1.

What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

(4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid has a molecular weight of 787.95 g/mol, XLogP of 3.35, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-aminoacetyl)amino]-5-[[4-[[4-[(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]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169276619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).