tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C36H53N3O10 — CID 90811182

IUPACtert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(=C)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H53N3O10/c1-12-20-46-32(44)29(34(3,4)5)39-30(42)25(18-19-26(40)48-35(6,7)8)37-31(43)28(23(2)21-27(41)49-36(9,10)11)38-33(45)47-22-24-16-14-13-15-17-24/h12-17,25,28-29H,1-2,18-22H2,3-11H3,(H,37,43)(H,38,45)(H,39,42)
InChIKeyKFDMDMGLIIQJLC-UHFFFAOYSA-N
MW687.83 g/mol
LogP4.44
Rot. Bonds16

About tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 90811182) has the molecular formula C36H53N3O10 and a molecular weight of 687.83 g/mol. Its IUPAC name is tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID90811182
Molecular FormulaC36H53N3O10
Molecular Weight687.83 g/mol
Exact Mass687.37
IUPAC Nametert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(=C)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H53N3O10/c1-12-20-46-32(44)29(34(3,4)5)39-30(42)25(18-19-26(40)48-35(6,7)8)37-31(43)28(23(2)21-27(41)49-36(9,10)11)38-33(45)47-22-24-16-14-13-15-17-24/h12-17,25,28-29H,1-2,18-22H2,3-11H3,(H,37,43)(H,38,45)(H,39,42)
InChIKeyKFDMDMGLIIQJLC-UHFFFAOYSA-N
XLogP4.44
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.83
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 134322954
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate
CID 135202310
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 58206107
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
CID 155904446
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 90811182) is tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is C=CCOC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(=C)CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is KFDMDMGLIIQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O10/c1-12-20-46-32(44)29(34(3,4)5)39-30(42)25(18-19-26(40)48-35(6,7)8)37-31(43)28(23(2)21-27(41)49-36(9,10)11)38-33(45)47-22-24-16-14-13-15-17-24/h12-17,25,28-29H,1-2,18-22H2,3-11H3,(H,37,43)(H,38,45)(H,39,42).
What are the key properties of tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 687.83 g/mol, XLogP of 4.44, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-[(3,3-dimethyl-1-oxo-1-prop-2-enoxybutan-2-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-methylidene-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 90811182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).