methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate

C27H36N4O7 — CID 54197540

IUPACmethyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCc2ccc(C#N)cc2)CCCC1
InChIInChI=1S/C27H36N4O7/c1-26(2,3)38-23(34)15-20(24(35)31-27(25(36)37-4)13-5-6-14-27)30-22(33)17-29-21(32)12-11-18-7-9-19(16-28)10-8-18/h7-10,20H,5-6,11-15,17H2,1-4H3,(H,29,32)(H,30,33)(H,31,35)/t20-/m0/s1
InChIKeyPMXALNWWCSQLPJ-FQEVSTJZSA-N
MW528.61 g/mol
LogP1.43
Rot. Bonds11

About methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate

methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 54197540) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate
PubChem CID54197540
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Namemethyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCc2ccc(C#N)cc2)CCCC1
InChIInChI=1S/C27H36N4O7/c1-26(2,3)38-23(34)15-20(24(35)31-27(25(36)37-4)13-5-6-14-27)30-22(33)17-29-21(32)12-11-18-7-9-19(16-28)10-8-18/h7-10,20H,5-6,11-15,17H2,1-4H3,(H,29,32)(H,30,33)(H,31,35)/t20-/m0/s1
InChIKeyPMXALNWWCSQLPJ-FQEVSTJZSA-N
XLogP1.43
TPSA163.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate (CID 54197540) is methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCc2ccc(C#N)cc2)CCCC1.
What is the InChIKey of methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is PMXALNWWCSQLPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-26(2,3)38-23(34)15-20(24(35)31-27(25(36)37-4)13-5-6-14-27)30-22(33)17-29-21(32)12-11-18-7-9-19(16-28)10-8-18/h7-10,20H,5-6,11-15,17H2,1-4H3,(H,29,32)(H,30,33)(H,31,35)/t20-/m0/s1.
What are the key properties of methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 54197540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).