1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide

C20H35N5O4 — CID 170953913

IUPAC1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(=O)C(C)C)CC1C(N)=O)C1CCCCC1
InChIInChI=1S/C20H35N5O4/c1-12(2)19(28)23-14-9-15(18(21)27)25(11-14)20(29)17(24-16(26)10-22-3)13-7-5-4-6-8-13/h12-15,17,22H,4-11H2,1-3H3,(H2,21,27)(H,23,28)(H,24,26)
InChIKeyBLSLYOBELOGFLG-UHFFFAOYSA-N
MW409.53 g/mol
LogP-0.50
Rot. Bonds8

About 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide

1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide (PubChem CID 170953913) has the molecular formula C20H35N5O4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide
PubChem CID170953913
Molecular FormulaC20H35N5O4
Molecular Weight409.53 g/mol
Exact Mass409.27
IUPAC Name1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(=O)C(C)C)CC1C(N)=O)C1CCCCC1
InChIInChI=1S/C20H35N5O4/c1-12(2)19(28)23-14-9-15(18(21)27)25(11-14)20(29)17(24-16(26)10-22-3)13-7-5-4-6-8-13/h12-15,17,22H,4-11H2,1-3H3,(H2,21,27)(H,23,28)(H,24,26)
InChIKeyBLSLYOBELOGFLG-UHFFFAOYSA-N
XLogP-0.50
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

butane;1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide;ethane
CID 170953912
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 91430942
(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide
CID 90253995
4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143889069
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrobromide
CID 175808020
1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936238
4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene
CID 178176305
(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 70943022
3-cyclohexyl-3-[[2-(methylamino)acetyl]amino]propanamide;hydrochloride
CID 119818633
1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
CID 88942634
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 156857207
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 170583267

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide (CID 170953913) is 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide is CNCC(=O)NC(C(=O)N1CC(NC(=O)C(C)C)CC1C(N)=O)C1CCCCC1.
What is the InChIKey of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is BLSLYOBELOGFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4/c1-12(2)19(28)23-14-9-15(18(21)27)25(11-14)20(29)17(24-16(26)10-22-3)13-7-5-4-6-8-13/h12-15,17,22H,4-11H2,1-3H3,(H2,21,27)(H,23,28)(H,24,26).
What are the key properties of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide?
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 409.53 g/mol, XLogP of -0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).