[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate

C27H41N3O6S — CID 10650023

IUPAC[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILESCCN(CC)C(=O)COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@@H](S)C(C)C)CCCC1
InChIInChI=1S/C27H41N3O6S/c1-6-30(7-2)22(31)17-36-25(33)21(16-19-10-12-20(35-5)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(37)18(3)4/h10-13,18,21,23,37H,6-9,14-17H2,1-5H3,(H,28,34)(H,29,32)/t21-,23-/m0/s1
InChIKeyVSKWQGMVDYEDCX-GMAHTHKFSA-N
MW535.71 g/mol
LogP2.52
Rot. Bonds13

About [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate

[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate (PubChem CID 10650023) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
PubChem CID10650023
Molecular FormulaC27H41N3O6S
Molecular Weight535.71 g/mol
Exact Mass535.27
IUPAC Name[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILESCCN(CC)C(=O)COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@@H](S)C(C)C)CCCC1
InChIInChI=1S/C27H41N3O6S/c1-6-30(7-2)22(31)17-36-25(33)21(16-19-10-12-20(35-5)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(37)18(3)4/h10-13,18,21,23,37H,6-9,14-17H2,1-5H3,(H,28,34)(H,29,32)/t21-,23-/m0/s1
InChIKeyVSKWQGMVDYEDCX-GMAHTHKFSA-N
XLogP2.52
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate with MolForge

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Related Compounds

[2-(diethylamino)-2-oxoethyl] (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10598176
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10790304
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
1-[6,8-bis(sulfanyl)octanoylamino]-N-[(2S)-1-[[(2S)-4-(ethylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 147455829
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate (CID 10650023) is [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate is CCN(CC)C(=O)COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@@H](S)C(C)C)CCCC1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is VSKWQGMVDYEDCX-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-6-30(7-2)22(31)17-36-25(33)21(16-19-10-12-20(35-5)13-11-19)28-26(34)27(14-8-9-15-27)29-24(32)23(37)18(3)4/h10-13,18,21,23,37H,6-9,14-17H2,1-5H3,(H,28,34)(H,29,32)/t21-,23-/m0/s1.
What are the key properties of [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 535.71 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 10650023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).