tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate

C36H51N5O9 — CID 70968459

IUPACtert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate
SMILESCC(C)COC(=O)N[C@H]1CC/C=C/CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H51N5O9/c1-23(2)22-49-35(48)39-26-18-13-8-6-7-12-17-25(38-31(44)27-19-14-20-41(27)33(26)46)30(43)32(45)37-21-28(42)40-29(24-15-10-9-11-16-24)34(47)50-36(3,4)5/h6,8-11,15-16,23,25-27,29H,7,12-14,17-22H2,1-5H3,(H,37,45)(H,38,44)(H,39,48)(H,40,42)/b8-6+/t25?,26-,27-,29-/m0/s1
InChIKeyCVCASAUYEANKNU-VMRAABLFSA-N
MW697.83 g/mol
LogP2.62
Rot. Bonds10

About tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 70968459) has the molecular formula C36H51N5O9 and a molecular weight of 697.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID70968459
Molecular FormulaC36H51N5O9
Molecular Weight697.83 g/mol
Exact Mass697.37
IUPAC Nametert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate
SMILESCC(C)COC(=O)N[C@H]1CC/C=C/CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H51N5O9/c1-23(2)22-49-35(48)39-26-18-13-8-6-7-12-17-25(38-31(44)27-19-14-20-41(27)33(26)46)30(43)32(45)37-21-28(42)40-29(24-15-10-9-11-16-24)34(47)50-36(3,4)5/h6,8-11,15-16,23,25-27,29H,7,12-14,17-22H2,1-5H3,(H,37,45)(H,38,44)(H,39,48)(H,40,42)/b8-6+/t25?,26-,27-,29-/m0/s1
InChIKeyCVCASAUYEANKNU-VMRAABLFSA-N
XLogP2.62
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.83
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate with MolForge

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Related Compounds

(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid
CID 70968460
methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate
CID 70968431
2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate
CID 143801226
tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143024993
tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 86572579
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,14S,17S,18R)-14-[2-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-4,4-dimethyl-2,16-dioxo-18-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143025339
tert-butyl 2-[[2-[[4-cyclopropyl-3-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-methylamino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
CID 10283840
tert-butyl N-[(1S,4R,6S,14S)-4-(2-methylpropylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91488715
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58785965
tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58705599
tert-butyl 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 21017593

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate (CID 70968459) is tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate is CC(C)COC(=O)N[C@H]1CC/C=C/CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is CVCASAUYEANKNU-VMRAABLFSA-N. The full InChI is InChI=1S/C36H51N5O9/c1-23(2)22-49-35(48)39-26-18-13-8-6-7-12-17-25(38-31(44)27-19-14-20-41(27)33(26)46)30(43)32(45)37-21-28(42)40-29(24-15-10-9-11-16-24)34(47)50-36(3,4)5/h6,8-11,15-16,23,25-27,29H,7,12-14,17-22H2,1-5H3,(H,37,45)(H,38,44)(H,39,48)(H,40,42)/b8-6+/t25?,26-,27-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 697.83 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 70968459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).