(4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C49H57BrN4O14 — CID 169276650

About (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 169276650) has the molecular formula C49H57BrN4O14 and a molecular weight of 1005.91 g/mol. Its IUPAC name is (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 169276650
• Molecular Formula: C49H57BrN4O14
• Molecular Weight: 1005.91 g/mol
• Exact Mass: 1004.31
• IUPAC Name: (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]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(CC4(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc5)COC4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C49H57BrN4O14/c1-46-16-15-32(56)17-30(46)9-12-33-34-18-38-49(37(58)23-55,47(34,2)20-36(57)42(33)46)68-44(67-38)29-7-3-27(4-8-29)19-48(25-65-26-48)54-45(64)66-24-28-5-10-31(11-6-28)52-43(63)35(13-14-41(61)62)53-40(60)22-51-39(59)21-50/h3-8,10-11,15-17,33-36,38,42,44,55,57H,9,12-14,18-26H2,1-2H3,(H,51,59)(H,52,63)(H,53,60)(H,54,64)(H,61,62)/t33-,34-,35-,36-,38+,42+,44+,46-,47-,49+/m0/s1
• InChIKey: YPWBSCJVBLLTAZ-DZTJZSAVSA-N
• XLogP: 3.33
• TPSA: 265.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.91
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 169276650) is (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]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(CC4(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc5)COC4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is YPWBSCJVBLLTAZ-DZTJZSAVSA-N. The full InChI is InChI=1S/C49H57BrN4O14/c1-46-16-15-32(56)17-30(46)9-12-33-34-18-38-49(37(58)23-55,47(34,2)20-36(57)42(33)46)68-44(67-38)29-7-3-27(4-8-29)19-48(25-65-26-48)54-45(64)66-24-28-5-10-31(11-6-28)52-43(63)35(13-14-41(61)62)53-40(60)22-51-39(59)21-50/h3-8,10-11,15-17,33-36,38,42,44,55,57H,9,12-14,18-26H2,1-2H3,(H,51,59)(H,52,63)(H,53,60)(H,54,64)(H,61,62)/t33-,34-,35-,36-,38+,42+,44+,46-,47-,49+/m0/s1.

What are the key properties of (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1005.91 g/mol, XLogP of 3.33, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(2-bromoacetyl)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]oxetan-3-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 169276650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).