4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide

C15H29N5O3 — CID 145496642

IUPAC4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CC(N)CC1C(N)=O)C(C)(C)C
InChIInChI=1S/C15H29N5O3/c1-8(18-5)13(22)19-11(15(2,3)4)14(23)20-7-9(16)6-10(20)12(17)21/h8-11,18H,6-7,16H2,1-5H3,(H2,17,21)(H,19,22)/t8?,9?,10?,11-/m1/s1
InChIKeyMHLUGOBCLDAPPP-AHELAYONSA-N
MW327.43 g/mol
LogP-1.46
Rot. Bonds5

About 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide

4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 145496642) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID145496642
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Name4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CC(N)CC1C(N)=O)C(C)(C)C
InChIInChI=1S/C15H29N5O3/c1-8(18-5)13(22)19-11(15(2,3)4)14(23)20-7-9(16)6-10(20)12(17)21/h8-11,18H,6-7,16H2,1-5H3,(H2,17,21)(H,19,22)/t8?,9?,10?,11-/m1/s1
InChIKeyMHLUGOBCLDAPPP-AHELAYONSA-N
XLogP-1.46
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146522625
1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175936026
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 152988283
(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 178083801
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2,6-dioxoheptyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159600947
(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 58384565
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 53233458
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
(2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143838670

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 145496642) is 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide is CNC(C)C(=O)N[C@H](C(=O)N1CC(N)CC1C(N)=O)C(C)(C)C.
What is the InChIKey of 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MHLUGOBCLDAPPP-AHELAYONSA-N. The full InChI is InChI=1S/C15H29N5O3/c1-8(18-5)13(22)19-11(15(2,3)4)14(23)20-7-9(16)6-10(20)12(17)21/h8-11,18H,6-7,16H2,1-5H3,(H2,17,21)(H,19,22)/t8?,9?,10?,11-/m1/s1.
What are the key properties of 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide?
4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of -1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145496642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).