(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid

C26H36N2O8 — CID 174345458

IUPAC(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)N(C(=O)CCC=CCC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C26H36N2O8/c1-17(2)16-20(23(31)32)28(21(29)10-8-7-9-11-22(30)36-26(3,4)5)25(34)27-19-14-12-18(13-15-19)24(33)35-6/h7,9,12-15,17,20H,8,10-11,16H2,1-6H3,(H,27,34)(H,31,32)/t20-/m0/s1
InChIKeyODSGXYANBKJVFM-FQEVSTJZSA-N
MW504.58 g/mol
LogP4.40
Rot. Bonds11

About (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid

(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid (PubChem CID 174345458) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid
PubChem CID174345458
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Name(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)N(C(=O)CCC=CCC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C26H36N2O8/c1-17(2)16-20(23(31)32)28(21(29)10-8-7-9-11-22(30)36-26(3,4)5)25(34)27-19-14-12-18(13-15-19)24(33)35-6/h7,9,12-15,17,20H,8,10-11,16H2,1-6H3,(H,27,34)(H,31,32)/t20-/m0/s1
InChIKeyODSGXYANBKJVFM-FQEVSTJZSA-N
XLogP4.40
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid
CID 174345113
(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid
CID 174361392
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid
CID 70082537
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoate
CID 112603565

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid (CID 174345458) is (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid is COC(=O)c1ccc(NC(=O)N(C(=O)CCC=CCC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is ODSGXYANBKJVFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-17(2)16-20(23(31)32)28(21(29)10-8-7-9-11-22(30)36-26(3,4)5)25(34)27-19-14-12-18(13-15-19)24(33)35-6/h7,9,12-15,17,20H,8,10-11,16H2,1-6H3,(H,27,34)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid?
(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 504.58 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 174345458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).