prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate

C35H56N4O8 — CID 162704000

IUPACprop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
SMILESC=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C35H56N4O8/c1-12-18-45-29(40)21-38(10)33(43)30(25(6)46-22-26-16-14-13-15-17-26)37-31(41)28(20-24(4)5)39(11)32(42)27(19-23(2)3)36-34(44)47-35(7,8)9/h12-17,23-25,27-28,30H,1,18-22H2,2-11H3,(H,36,44)(H,37,41)/t25-,27+,28+,30+/m1/s1
InChIKeyAATYCKIBNLYDKL-DSSYMDFGSA-N
MW660.85 g/mol
LogP4.08
Rot. Bonds18

About prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate

prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate (PubChem CID 162704000) has the molecular formula C35H56N4O8 and a molecular weight of 660.85 g/mol. Its IUPAC name is prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
PubChem CID162704000
Molecular FormulaC35H56N4O8
Molecular Weight660.85 g/mol
Exact Mass660.41
IUPAC Nameprop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
SMILESC=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C35H56N4O8/c1-12-18-45-29(40)21-38(10)33(43)30(25(6)46-22-26-16-14-13-15-17-26)37-31(41)28(20-24(4)5)39(11)32(42)27(19-23(2)3)36-34(44)47-35(7,8)9/h12-17,23-25,27-28,30H,1,18-22H2,2-11H3,(H,36,44)(H,37,41)/t25-,27+,28+,30+/m1/s1
InChIKeyAATYCKIBNLYDKL-DSSYMDFGSA-N
XLogP4.08
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.85
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate with MolForge

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Related Compounds

prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 175924384
prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 146637694
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene
CID 163543180
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate
CID 10323385
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 131719971

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate (CID 162704000) is prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate is C=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1.
What is the InChIKey of prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is AATYCKIBNLYDKL-DSSYMDFGSA-N. The full InChI is InChI=1S/C35H56N4O8/c1-12-18-45-29(40)21-38(10)33(43)30(25(6)46-22-26-16-14-13-15-17-26)37-31(41)28(20-24(4)5)39(11)32(42)27(19-23(2)3)36-34(44)47-35(7,8)9/h12-17,23-25,27-28,30H,1,18-22H2,2-11H3,(H,36,44)(H,37,41)/t25-,27+,28+,30+/m1/s1.
What are the key properties of prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 660.85 g/mol, XLogP of 4.08, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 162704000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).