methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate

C34H58N4O10 — CID 143025123

IUPACmethyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@H](CC(C)(C)O)[C@H]2C(=O)N1
InChIInChI=1S/C34H58N4O10/c1-22(39)47-28(30(42)35-21-26(40)46-7)24-16-14-12-10-8-9-11-13-15-17-25(37-32(44)48-33(2,3)4)31(43)38-19-18-23(20-34(5,6)45)27(38)29(41)36-24/h23-25,27-28,45H,8-21H2,1-7H3,(H,35,42)(H,36,41)(H,37,44)/t23-,24+,25+,27+,28?/m1/s1
InChIKeyLPTMHIYSDDGEFS-QRUJGJSTSA-N
MW682.86 g/mol
LogP2.88
Rot. Bonds8

About methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate

methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate (PubChem CID 143025123) has the molecular formula C34H58N4O10 and a molecular weight of 682.86 g/mol. Its IUPAC name is methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate
PubChem CID143025123
Molecular FormulaC34H58N4O10
Molecular Weight682.86 g/mol
Exact Mass682.42
IUPAC Namemethyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@H](CC(C)(C)O)[C@H]2C(=O)N1
InChIInChI=1S/C34H58N4O10/c1-22(39)47-28(30(42)35-21-26(40)46-7)24-16-14-12-10-8-9-11-13-15-17-25(37-32(44)48-33(2,3)4)31(43)38-19-18-23(20-34(5,6)45)27(38)29(41)36-24/h23-25,27-28,45H,8-21H2,1-7H3,(H,35,42)(H,36,41)(H,37,44)/t23-,24+,25+,27+,28?/m1/s1
InChIKeyLPTMHIYSDDGEFS-QRUJGJSTSA-N
XLogP2.88
TPSA189.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.86
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate
CID 158389023
tert-butyl N-[(3S,8E,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoethyl]-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icos-8-en-3-yl]carbamate
CID 163473039
tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 143025331
tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
CID 70335686
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 16755999
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-2-oxo-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 27281779
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 88971959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate (CID 143025123) is methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate is COC(=O)CNC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@H](CC(C)(C)O)[C@H]2C(=O)N1.
What is the InChIKey of methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate?
The InChIKey is LPTMHIYSDDGEFS-QRUJGJSTSA-N. The full InChI is InChI=1S/C34H58N4O10/c1-22(39)47-28(30(42)35-21-26(40)46-7)24-16-14-12-10-8-9-11-13-15-17-25(37-32(44)48-33(2,3)4)31(43)38-19-18-23(20-34(5,6)45)27(38)29(41)36-24/h23-25,27-28,45H,8-21H2,1-7H3,(H,35,42)(H,36,41)(H,37,44)/t23-,24+,25+,27+,28?/m1/s1.
What are the key properties of methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate?
methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate has a molecular weight of 682.86 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate is sourced from PubChem (CID 143025123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).