(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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

C52H60BrF2N5O11 — CID 169276472

About (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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 169276472) has the molecular formula C52H60BrF2N5O11 and a molecular weight of 1048.98 g/mol. Its IUPAC name is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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: 169276472
• Molecular Formula: C52H60BrF2N5O11
• Molecular Weight: 1048.98 g/mol
• Exact Mass: 1047.34
• IUPAC Name: (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(CC67CC(NC(=O)OCc8ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc8)(C6)C7)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C52H60BrF2N5O11/c1-47-14-13-34(62)16-37(47)38(54)17-36-35-15-31-22-60(28-51(31,41(64)23-61)48(35,2)19-40(63)52(36,47)55)33-9-5-29(6-10-33)18-49-25-50(26-49,27-49)59-46(70)71-24-30-3-7-32(8-4-30)57-45(69)39(11-12-44(67)68)58-43(66)21-56-42(65)20-53/h3-10,13-14,16,31,35-36,38-40,61,63H,11-12,15,17-28H2,1-2H3,(H,56,65)(H,57,69)(H,58,66)(H,59,70)(H,67,68)/t31-,35-,36-,38-,39-,40-,47-,48-,49?,50?,51+,52-/m0/s1
• InChIKey: UWMXSYYILDOFIB-RSIPJLBVSA-N
• XLogP: 4.79
• TPSA: 240.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.98
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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 169276472) is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(CC67CC(NC(=O)OCc8ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc8)(C6)C7)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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 UWMXSYYILDOFIB-RSIPJLBVSA-N. The full InChI is InChI=1S/C52H60BrF2N5O11/c1-47-14-13-34(62)16-37(47)38(54)17-36-35-15-31-22-60(28-51(31,41(64)23-61)48(35,2)19-40(63)52(36,47)55)33-9-5-29(6-10-33)18-49-25-50(26-49,27-49)59-46(70)71-24-30-3-7-32(8-4-30)57-45(69)39(11-12-44(67)68)58-43(66)21-56-42(65)20-53/h3-10,13-14,16,31,35-36,38-40,61,63H,11-12,15,17-28H2,1-2H3,(H,56,65)(H,57,69)(H,58,66)(H,59,70)(H,67,68)/t31-,35-,36-,38-,39-,40-,47-,48-,49?,50?,51+,52-/m0/s1.

What are the key properties of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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-bromoacetyl)amino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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 1048.98 g/mol, XLogP of 4.79, 17 rotatable bonds, 7 hydrogen bond donors, and 11 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,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[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 169276472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).