(4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C51H61N5O14 — CID 169276512

About (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 169276512) has the molecular formula C51H61N5O14 and a molecular weight of 968.07 g/mol. Its IUPAC name is (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 169276512
• Molecular Formula: C51H61N5O14
• Molecular Weight: 968.07 g/mol
• Exact Mass: 967.42
• IUPAC Name: (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]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(CC45CC(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CON)cc6)(C4)C5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C51H61N5O14/c1-47-16-15-33(58)17-31(47)9-12-34-35-18-39-51(38(60)22-57,48(35,2)20-37(59)43(34)47)70-45(69-39)30-7-3-28(4-8-30)19-49-25-50(26-49,27-49)56-46(66)67-23-29-5-10-32(11-6-29)54-44(65)36(13-14-42(63)64)55-40(61)21-53-41(62)24-68-52/h3-8,10-11,15-17,34-37,39,43,45,57,59H,9,12-14,18-27,52H2,1-2H3,(H,53,62)(H,54,65)(H,55,61)(H,56,66)(H,63,64)/t34-,35-,36-,37-,39+,43+,45+,47-,48-,49?,50?,51+/m0/s1
• InChIKey: FCCCQBWJSPESKL-HGZHTMBOSA-N
• XLogP: 2.98
• TPSA: 291.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.07
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 169276512) is (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]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(CC45CC(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CON)cc6)(C4)C5)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is FCCCQBWJSPESKL-HGZHTMBOSA-N. The full InChI is InChI=1S/C51H61N5O14/c1-47-16-15-33(58)17-31(47)9-12-34-35-18-39-51(38(60)22-57,48(35,2)20-37(59)43(34)47)70-45(69-39)30-7-3-28(4-8-30)19-49-25-50(26-49,27-49)56-46(66)67-23-29-5-10-32(11-6-29)54-44(65)36(13-14-42(63)64)55-40(61)21-53-41(62)24-68-52/h3-8,10-11,15-17,34-37,39,43,45,57,59H,9,12-14,18-27,52H2,1-2H3,(H,53,62)(H,54,65)(H,55,61)(H,56,66)(H,63,64)/t34-,35-,36-,37-,39+,43+,45+,47-,48-,49?,50?,51+/m0/s1.

What are the key properties of (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 968.07 g/mol, XLogP of 2.98, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]-5-[4-[[3-[[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[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 169276512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).