prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate

C23H40N2O7 — CID 123593053

IUPACprop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
SMILESC=CCOC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C23H40N2O7/c1-10-14-30-20(28)18(15(3)11-2)25-19(27)16(24-21(29)32-23(7,8)9)12-13-17(26)31-22(4,5)6/h10,15-16,18H,1,11-14H2,2-9H3,(H,24,29)(H,25,27)
InChIKeyMJKMYLPMQZTCJE-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.26
Rot. Bonds11

About prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate

prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate (PubChem CID 123593053) has the molecular formula C23H40N2O7 and a molecular weight of 456.58 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
PubChem CID123593053
Molecular FormulaC23H40N2O7
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Nameprop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
SMILESC=CCOC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C23H40N2O7/c1-10-14-30-20(28)18(15(3)11-2)25-19(27)16(24-21(29)32-23(7,8)9)12-13-17(26)31-22(4,5)6/h10,15-16,18H,1,11-14H2,2-9H3,(H,24,29)(H,25,27)
InChIKeyMJKMYLPMQZTCJE-UHFFFAOYSA-N
XLogP3.26
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate with MolForge

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Related Compounds

tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
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
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 12012069
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256
methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10787166
(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 131737339
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate?
The IUPAC name of prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate (CID 123593053) is prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate.
What is the SMILES notation for prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate?
The canonical SMILES for prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate is C=CCOC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate?
The InChIKey is MJKMYLPMQZTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O7/c1-10-14-30-20(28)18(15(3)11-2)25-19(27)16(24-21(29)32-23(7,8)9)12-13-17(26)31-22(4,5)6/h10,15-16,18H,1,11-14H2,2-9H3,(H,24,29)(H,25,27).
What are the key properties of prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate?
prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate has a molecular weight of 456.58 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate is sourced from PubChem (CID 123593053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).