5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C20H30N6O6 — CID 3791772

IUPAC5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCC(C)NC(=O)NC1CC(C(=O)NC(CCC(=O)O)C(N)=O)N(C(=O)c2cccn2C)C1
InChIInChI=1S/C20H30N6O6/c1-11(2)22-20(32)23-12-9-15(18(30)24-13(17(21)29)6-7-16(27)28)26(10-12)19(31)14-5-4-8-25(14)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,32)
InChIKeyLLEICNSFVPXXLA-UHFFFAOYSA-N
MW450.50 g/mol
LogP-0.85
Rot. Bonds9

About 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 3791772) has the molecular formula C20H30N6O6 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID3791772
Molecular FormulaC20H30N6O6
Molecular Weight450.50 g/mol
Exact Mass450.22
IUPAC Name5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCC(C)NC(=O)NC1CC(C(=O)NC(CCC(=O)O)C(N)=O)N(C(=O)c2cccn2C)C1
InChIInChI=1S/C20H30N6O6/c1-11(2)22-20(32)23-12-9-15(18(30)24-13(17(21)29)6-7-16(27)28)26(10-12)19(31)14-5-4-8-25(14)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,32)
InChIKeyLLEICNSFVPXXLA-UHFFFAOYSA-N
XLogP-0.85
TPSA175.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 3858502
N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 162811113
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3788366
methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 3829240
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 162812688
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3870751
(2S,4S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(furan-2-carbonyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049497
(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
CID 11882021
N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide
CID 3805629
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-propan-2-ylpyrrolidine-2-carboxamide
CID 16737759
(2S,4S)-N-(2-amino-2-oxoethyl)-1-(furan-2-carbonyl)-N-methyl-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049477
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 5005413

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 3791772) is 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC(C)NC(=O)NC1CC(C(=O)NC(CCC(=O)O)C(N)=O)N(C(=O)c2cccn2C)C1.
What is the InChIKey of 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is LLEICNSFVPXXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O6/c1-11(2)22-20(32)23-12-9-15(18(30)24-13(17(21)29)6-7-16(27)28)26(10-12)19(31)14-5-4-8-25(14)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,32).
What are the key properties of 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 450.50 g/mol, XLogP of -0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3791772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).