propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C17H27N3O6 — CID 143350762

IUPACpropan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)C)C(=O)C=O
InChIInChI=1S/C17H27N3O6/c1-4-6-12(14(22)10-21)19-16(24)13-7-5-8-20(13)15(23)9-18-17(25)26-11(2)3/h10-13H,4-9H2,1-3H3,(H,18,25)(H,19,24)/t12?,13-/m0/s1
InChIKeyMWHUSRUICAJINM-ABLWVSNPSA-N
MW369.42 g/mol
LogP0.16
Rot. Bonds9

About propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143350762) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143350762
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Namepropan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)C)C(=O)C=O
InChIInChI=1S/C17H27N3O6/c1-4-6-12(14(22)10-21)19-16(24)13-7-5-8-20(13)15(23)9-18-17(25)26-11(2)3/h10-13H,4-9H2,1-3H3,(H,18,25)(H,19,24)/t12?,13-/m0/s1
InChIKeyMWHUSRUICAJINM-ABLWVSNPSA-N
XLogP0.16
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 165393708
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 143688961
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
cyclopentyl N-[2-[2-[(1-amino-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123961886
ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate
CID 21016689
ethyl 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pent-4-enoate
CID 143815717
(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 142945754
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
3-[[(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylundecanoic acid
CID 143356443
tert-butyl N-[2-[(2S)-2-[[(2S)-1-(2-methylhydrazinyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11810805

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143350762) is propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)C)C(=O)C=O.
What is the InChIKey of propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is MWHUSRUICAJINM-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-4-6-12(14(22)10-21)19-16(24)13-7-5-8-20(13)15(23)9-18-17(25)26-11(2)3/h10-13H,4-9H2,1-3H3,(H,18,25)(H,19,24)/t12?,13-/m0/s1.
What are the key properties of propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 369.42 g/mol, XLogP of 0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143350762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).