prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate

C27H40N2O8 — CID 23635351

IUPACprop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@H](Cc1cc(C=O)c(OC)cc1OC)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C27H40N2O8/c1-10-12-36-25(32)23(17(3)11-2)28-24(31)20(29(7)26(33)37-27(4,5)6)14-18-13-19(16-30)22(35-9)15-21(18)34-8/h10,13,15-17,20,23H,1,11-12,14H2,2-9H3,(H,28,31)/t17-,20-,23-/m0/s1
InChIKeyFXKOGMUBRXYPJO-NYDSKATKSA-N
MW520.62 g/mol
LogP3.55
Rot. Bonds13

About prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate

prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate (PubChem CID 23635351) has the molecular formula C27H40N2O8 and a molecular weight of 520.62 g/mol. Its IUPAC name is prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate
PubChem CID23635351
Molecular FormulaC27H40N2O8
Molecular Weight520.62 g/mol
Exact Mass520.28
IUPAC Nameprop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@H](Cc1cc(C=O)c(OC)cc1OC)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C27H40N2O8/c1-10-12-36-25(32)23(17(3)11-2)28-24(31)20(29(7)26(33)37-27(4,5)6)14-18-13-19(16-30)22(35-9)15-21(18)34-8/h10,13,15-17,20,23H,1,11-12,14H2,2-9H3,(H,28,31)/t17-,20-,23-/m0/s1
InChIKeyFXKOGMUBRXYPJO-NYDSKATKSA-N
XLogP3.55
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate?
The IUPAC name of prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate (CID 23635351) is prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate?
The canonical SMILES for prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate is C=CCOC(=O)[C@@H](NC(=O)[C@H](Cc1cc(C=O)c(OC)cc1OC)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate?
The InChIKey is FXKOGMUBRXYPJO-NYDSKATKSA-N. The full InChI is InChI=1S/C27H40N2O8/c1-10-12-36-25(32)23(17(3)11-2)28-24(31)20(29(7)26(33)37-27(4,5)6)14-18-13-19(16-30)22(35-9)15-21(18)34-8/h10,13,15-17,20,23H,1,11-12,14H2,2-9H3,(H,28,31)/t17-,20-,23-/m0/s1.
What are the key properties of prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate?
prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate has a molecular weight of 520.62 g/mol, XLogP of 3.55, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S)-2-[[(2S)-3-(5-formyl-2,4-dimethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 23635351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).