ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate

C17H29N5O6 — CID 54346310

IUPACethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate
SMILES[2H]N(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)N(C)C(=O)OCC
InChIInChI=1S/C17H29N5O6/c1-6-28-17(27)21(5)20-15(25)13-8-7-9-22(13)16(26)11(3)19-14(24)10(2)18-12(4)23/h10-11,13H,6-9H2,1-5H3,(H,18,23)(H,19,24)(H,20,25)/t10-,11-,13-/m0/s1/i/hD
InChIKeyUCNUIADSJWLDDC-MZYFLDSWSA-N
MW400.45 g/mol
LogP-0.87
Rot. Bonds6

About ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate

ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate (PubChem CID 54346310) has the molecular formula C17H29N5O6 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate
PubChem CID54346310
Molecular FormulaC17H29N5O6
Molecular Weight400.45 g/mol
Exact Mass400.22
IUPAC Nameethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate
SMILES[2H]N(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)N(C)C(=O)OCC
InChIInChI=1S/C17H29N5O6/c1-6-28-17(27)21(5)20-15(25)13-8-7-9-22(13)16(26)11(3)19-14(24)10(2)18-12(4)23/h10-11,13H,6-9H2,1-5H3,(H,18,23)(H,19,24)(H,20,25)/t10-,11-,13-/m0/s1/i/hD
InChIKeyUCNUIADSJWLDDC-MZYFLDSWSA-N
XLogP-0.87
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-N-methylcarbamate
CID 54346309
ethyl N-methyl-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]carbamate
CID 54384473
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid
CID 90677922
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 46850017
3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide
CID 131710981
(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70491895
(2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 154411397
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 73348565
4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 142110629
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 134827423

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate?
The IUPAC name of ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate (CID 54346310) is ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate?
The canonical SMILES for ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate is [2H]N(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)N(C)C(=O)OCC.
What is the InChIKey of ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate?
The InChIKey is UCNUIADSJWLDDC-MZYFLDSWSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-6-28-17(27)21(5)20-15(25)13-8-7-9-22(13)16(26)11(3)19-14(24)10(2)18-12(4)23/h10-11,13H,6-9H2,1-5H3,(H,18,23)(H,19,24)(H,20,25)/t10-,11-,13-/m0/s1/i/hD.
What are the key properties of ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate?
ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate has a molecular weight of 400.45 g/mol, XLogP of -0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate is sourced from PubChem (CID 54346310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).