(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C16H27N3O3 — CID 123826258

IUPAC(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C16H27N3O3/c1-3-11(2)14(18-15(21)13-7-4-8-17-13)16(22)19-9-5-6-12(19)10-20/h10-14,17H,3-9H2,1-2H3,(H,18,21)/t11-,12-,13-,14-/m0/s1
InChIKeyBGATYKHZEOTNNA-XUXIUFHCSA-N
MW309.41 g/mol
LogP0.46
Rot. Bonds6

About (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123826258) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID123826258
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C16H27N3O3/c1-3-11(2)14(18-15(21)13-7-4-8-17-13)16(22)19-9-5-6-12(19)10-20/h10-14,17H,3-9H2,1-2H3,(H,18,21)/t11-,12-,13-,14-/m0/s1
InChIKeyBGATYKHZEOTNNA-XUXIUFHCSA-N
XLogP0.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoate
CID 14278857
(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175766347
methyl 3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 104913149
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 123663301
(2S)-1-[2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10369929
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
N-(3-methylpentan-2-yl)azepane-2-carboxamide
CID 64564622
(2S)-1-[(2S)-piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22880971
1-[2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 14600585
(2R)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 145457377
(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175938345

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 123826258) is (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BGATYKHZEOTNNA-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-11(2)14(18-15(21)13-7-4-8-17-13)16(22)19-9-5-6-12(19)10-20/h10-14,17H,3-9H2,1-2H3,(H,18,21)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123826258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).