(2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide

C45H59BrF2N4O9 — CID 164574176

IUPAC(2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CC6CCC(NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CBr)CC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C45H59BrF2N4O9/c1-42-15-14-29(54)18-32(42)33(47)19-31-30-20-37-45(36(56)24-53,43(30,2)21-35(55)44(31,42)48)61-41(60-37)27-10-6-25(7-11-27)17-26-8-12-28(13-9-26)51-40(59)34(5-3-4-16-49)52-39(58)23-50-38(57)22-46/h6-7,10-11,14-15,18,26,28,30-31,33-35,37,41,53,55H,3-5,8-9,12-13,16-17,19-24,49H2,1-2H3,(H,50,57)(H,51,59)(H,52,58)/t26?,28?,30-,31-,33-,34-,35-,37+,41+,42-,43-,44-,45+/m0/s1
InChIKeySJTFIABZDACYLT-DWFSEMPNSA-N
MW917.89 g/mol
LogP3.67
Rot. Bonds15

About (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide

(2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide (PubChem CID 164574176) has the molecular formula C45H59BrF2N4O9 and a molecular weight of 917.89 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide
PubChem CID164574176
Molecular FormulaC45H59BrF2N4O9
Molecular Weight917.89 g/mol
Exact Mass916.34
IUPAC Name(2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CC6CCC(NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CBr)CC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C45H59BrF2N4O9/c1-42-15-14-29(54)18-32(42)33(47)19-31-30-20-37-45(36(56)24-53,43(30,2)21-35(55)44(31,42)48)61-41(60-37)27-10-6-25(7-11-27)17-26-8-12-28(13-9-26)51-40(59)34(5-3-4-16-49)52-39(58)23-50-38(57)22-46/h6-7,10-11,14-15,18,26,28,30-31,33-35,37,41,53,55H,3-5,8-9,12-13,16-17,19-24,49H2,1-2H3,(H,50,57)(H,51,59)(H,52,58)/t26?,28?,30-,31-,33-,34-,35-,37+,41+,42-,43-,44-,45+/m0/s1
InChIKeySJTFIABZDACYLT-DWFSEMPNSA-N
XLogP3.67
TPSA206.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.89
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide (CID 164574176) is (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CC6CCC(NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CBr)CC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide?
The InChIKey is SJTFIABZDACYLT-DWFSEMPNSA-N. The full InChI is InChI=1S/C45H59BrF2N4O9/c1-42-15-14-29(54)18-32(42)33(47)19-31-30-20-37-45(36(56)24-53,43(30,2)21-35(55)44(31,42)48)61-41(60-37)27-10-6-25(7-11-27)17-26-8-12-28(13-9-26)51-40(59)34(5-3-4-16-49)52-39(58)23-50-38(57)22-46/h6-7,10-11,14-15,18,26,28,30-31,33-35,37,41,53,55H,3-5,8-9,12-13,16-17,19-24,49H2,1-2H3,(H,50,57)(H,51,59)(H,52,58)/t26?,28?,30-,31-,33-,34-,35-,37+,41+,42-,43-,44-,45+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide?
(2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide has a molecular weight of 917.89 g/mol, XLogP of 3.67, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]cyclohexyl]hexanamide is sourced from PubChem (CID 164574176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).