3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide

C18H30N6O7 — CID 131710981

IUPAC3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)C(C)(O)C(N)=O
InChIInChI=1S/C18H30N6O7/c1-9(20-11(3)25)13(26)21-10(2)15(28)24-8-6-7-12(24)14(27)22-23(5)17(30)18(4,31)16(19)29/h9-10,12,31H,6-8H2,1-5H3,(H2,19,29)(H,20,25)(H,21,26)(H,22,27)/t9-,10-,12-,18?/m0/s1
InChIKeyUUEQSWRZORPKSR-APGWKYEESA-N
MW442.47 g/mol
LogP-3.27
Rot. Bonds7

About 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide

3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide (PubChem CID 131710981) has the molecular formula C18H30N6O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide.

Molecular Properties

Compound Name3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide
PubChem CID131710981
Molecular FormulaC18H30N6O7
Molecular Weight442.47 g/mol
Exact Mass442.22
IUPAC Name3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)C(C)(O)C(N)=O
InChIInChI=1S/C18H30N6O7/c1-9(20-11(3)25)13(26)21-10(2)15(28)24-8-6-7-12(24)14(27)22-23(5)17(30)18(4,31)16(19)29/h9-10,12,31H,6-8H2,1-5H3,(H2,19,29)(H,20,25)(H,21,26)(H,22,27)/t9-,10-,12-,18?/m0/s1
InChIKeyUUEQSWRZORPKSR-APGWKYEESA-N
XLogP-3.27
TPSA191.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-3.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-N-methylcarbamate
CID 54346309
(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid
CID 90677922
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
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-deuterioamino]-N-methylcarbamate
CID 54346310
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 134827423
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[1-[(2S)-2-acetamidopropanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 11456662
(2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 101021354

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide?
The IUPAC name of 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide (CID 131710981) is 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide.
What is the SMILES notation for 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide?
The canonical SMILES for 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)C(C)(O)C(N)=O.
What is the InChIKey of 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide?
The InChIKey is UUEQSWRZORPKSR-APGWKYEESA-N. The full InChI is InChI=1S/C18H30N6O7/c1-9(20-11(3)25)13(26)21-10(2)15(28)24-8-6-7-12(24)14(27)22-23(5)17(30)18(4,31)16(19)29/h9-10,12,31H,6-8H2,1-5H3,(H2,19,29)(H,20,25)(H,21,26)(H,22,27)/t9-,10-,12-,18?/m0/s1.
What are the key properties of 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide?
3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide has a molecular weight of 442.47 g/mol, XLogP of -3.27, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylamino]-2-hydroxy-2-methyl-3-oxopropanamide is sourced from PubChem (CID 131710981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).