(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C49H54BrN5O13S — CID 169276529

About (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 169276529) has the molecular formula C49H54BrN5O13S and a molecular weight of 1032.96 g/mol. Its IUPAC name is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 169276529
• Molecular Formula: C49H54BrN5O13S
• Molecular Weight: 1032.96 g/mol
• Exact Mass: 1031.26
• IUPAC Name: (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]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](c3cnc(Cc4cccc(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc5)c4)s3)O[C@]12C(=O)CO
• InChI: InChI=1S/C49H54BrN5O13S/c1-47-15-14-31(57)18-28(47)8-11-32-33-19-38-49(37(59)24-56,48(33,2)20-35(58)43(32)47)68-45(67-38)36-22-52-41(69-36)17-27-4-3-5-30(16-27)54-46(65)66-25-26-6-9-29(10-7-26)53-44(64)34(12-13-42(62)63)55-40(61)23-51-39(60)21-50/h3-7,9-10,14-16,18,22,32-35,38,43,45,56,58H,8,11-13,17,19-21,23-25H2,1-2H3,(H,51,60)(H,53,64)(H,54,65)(H,55,61)(H,62,63)/t32-,33-,34-,35-,38+,43+,45-,47-,48-,49+/m0/s1
• InChIKey: GYGCSDPKTXXIEU-SPCBUIPKSA-N
• XLogP: 4.88
• TPSA: 268.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.96
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 169276529) is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]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](c3cnc(Cc4cccc(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc5)c4)s3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is GYGCSDPKTXXIEU-SPCBUIPKSA-N. The full InChI is InChI=1S/C49H54BrN5O13S/c1-47-15-14-31(57)18-28(47)8-11-32-33-19-38-49(37(59)24-56,48(33,2)20-35(58)43(32)47)68-45(67-38)36-22-52-41(69-36)17-27-4-3-5-30(16-27)54-46(65)66-25-26-6-9-29(10-7-26)53-44(64)34(12-13-42(62)63)55-40(61)23-51-39(60)21-50/h3-7,9-10,14-16,18,22,32-35,38,43,45,56,58H,8,11-13,17,19-21,23-25H2,1-2H3,(H,51,60)(H,53,64)(H,54,65)(H,55,61)(H,62,63)/t32-,33-,34-,35-,38+,43+,45-,47-,48-,49+/m0/s1.

What are the key properties of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1032.96 g/mol, XLogP of 4.88, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[5-[(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]-1,3-thiazol-2-yl]methyl]phenyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 169276529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).