[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate

C31H38N2O7 — CID 11307380

IUPAC[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate
SMILESC=CC[C@@H](C(=O)N(C(=O)OC(C)(C)C)[C@H](C=C)COC(C)=O)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N2O7/c1-7-15-27(28(35)33(30(37)40-31(4,5)6)26(8-2)22-38-23(3)34)32(20-24-16-11-9-12-17-24)29(36)39-21-25-18-13-10-14-19-25/h7-14,16-19,26-27H,1-2,15,20-22H2,3-6H3/t26-,27+/m1/s1
InChIKeyOTISJDPSDQRARY-SXOMAYOGSA-N
MW550.65 g/mol
LogP5.65
Rot. Bonds12

About [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate

[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate (PubChem CID 11307380) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate
PubChem CID11307380
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate
SMILESC=CC[C@@H](C(=O)N(C(=O)OC(C)(C)C)[C@H](C=C)COC(C)=O)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N2O7/c1-7-15-27(28(35)33(30(37)40-31(4,5)6)26(8-2)22-38-23(3)34)32(20-24-16-11-9-12-17-24)29(36)39-21-25-18-13-10-14-19-25/h7-14,16-19,26-27H,1-2,15,20-22H2,3-6H3/t26-,27+/m1/s1
InChIKeyOTISJDPSDQRARY-SXOMAYOGSA-N
XLogP5.65
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 146628905
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate?
The IUPAC name of [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate (CID 11307380) is [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate?
The canonical SMILES for [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate is C=CC[C@@H](C(=O)N(C(=O)OC(C)(C)C)[C@H](C=C)COC(C)=O)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate?
The InChIKey is OTISJDPSDQRARY-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-7-15-27(28(35)33(30(37)40-31(4,5)6)26(8-2)22-38-23(3)34)32(20-24-16-11-9-12-17-24)29(36)39-21-25-18-13-10-14-19-25/h7-14,16-19,26-27H,1-2,15,20-22H2,3-6H3/t26-,27+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate?
[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate has a molecular weight of 550.65 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate is sourced from PubChem (CID 11307380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).