(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid

C45H59BrN4O9 — CID 164574291

IUPAC(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(c3ccc(CC4CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)CC4)cc3)C[C@]12C(=O)CO
InChIInChI=1S/C45H59BrN4O9/c1-43-16-15-32(52)18-28(43)7-12-33-34-19-29-23-50(25-45(29,37(54)24-51)44(34,2)20-36(53)41(33)43)31-10-5-27(6-11-31)17-26-3-8-30(9-4-26)48-42(59)35(13-14-40(57)58)49-39(56)22-47-38(55)21-46/h5-6,10-11,15-16,18,26,29-30,33-36,41,51,53H,3-4,7-9,12-14,17,19-25H2,1-2H3,(H,47,55)(H,48,59)(H,49,56)(H,57,58)/t26?,29-,30?,33-,34-,35-,36-,41+,43-,44-,45+/m0/s1
InChIKeyNHDKCQJPCGRHJI-AQSZPJPHSA-N
MW879.89 g/mol
LogP3.64
Rot. Bonds14

About (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 164574291) has the molecular formula C45H59BrN4O9 and a molecular weight of 879.89 g/mol. Its IUPAC name is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid
PubChem CID164574291
Molecular FormulaC45H59BrN4O9
Molecular Weight879.89 g/mol
Exact Mass878.35
IUPAC Name(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(c3ccc(CC4CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)CC4)cc3)C[C@]12C(=O)CO
InChIInChI=1S/C45H59BrN4O9/c1-43-16-15-32(52)18-28(43)7-12-33-34-19-29-23-50(25-45(29,37(54)24-51)44(34,2)20-36(53)41(33)43)31-10-5-27(6-11-31)17-26-3-8-30(9-4-26)48-42(59)35(13-14-40(57)58)49-39(56)22-47-38(55)21-46/h5-6,10-11,15-16,18,26,29-30,33-36,41,51,53H,3-4,7-9,12-14,17,19-25H2,1-2H3,(H,47,55)(H,48,59)(H,49,56)(H,57,58)/t26?,29-,30?,33-,34-,35-,36-,41+,43-,44-,45+/m0/s1
InChIKeyNHDKCQJPCGRHJI-AQSZPJPHSA-N
XLogP3.64
TPSA202.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.89
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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 177092335
[2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 167164930
(4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid
CID 176767786
(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
(4S)-5-[[4-[3-fluoro-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]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid
CID 167165047
(4S)-4-[(2-aminoacetyl)amino]-5-[[2-[[4-[[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]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 171038197
(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
(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
(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide
CID 176767824
(4S)-5-[[3-[[4-[(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]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 169276349
(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid
CID 177092230
tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[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]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate
CID 177092269

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid (CID 164574291) is (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-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]1CN(c3ccc(CC4CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)CC4)cc3)C[C@]12C(=O)CO.
What is the InChIKey of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is NHDKCQJPCGRHJI-AQSZPJPHSA-N. The full InChI is InChI=1S/C45H59BrN4O9/c1-43-16-15-32(52)18-28(43)7-12-33-34-19-29-23-50(25-45(29,37(54)24-51)44(34,2)20-36(53)41(33)43)31-10-5-27(6-11-31)17-26-3-8-30(9-4-26)48-42(59)35(13-14-40(57)58)49-39(56)22-47-38(55)21-46/h5-6,10-11,15-16,18,26,29-30,33-36,41,51,53H,3-4,7-9,12-14,17,19-25H2,1-2H3,(H,47,55)(H,48,59)(H,49,56)(H,57,58)/t26?,29-,30?,33-,34-,35-,36-,41+,43-,44-,45+/m0/s1.
What are the key properties of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid?
(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 879.89 g/mol, XLogP of 3.64, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[4-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]cyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164574291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).