(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide

C21H32N4O3 — CID 23646337

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N4O3/c1-4-16(22)19(26)24-18(14(2)3)21(28)25-12-8-11-17(25)20(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13,22H2,1-3H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyQLSCFXXQNWFPJE-BZSNNMDCSA-N
MW388.51 g/mol
LogP1.17
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (PubChem CID 23646337) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
PubChem CID23646337
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N4O3/c1-4-16(22)19(26)24-18(14(2)3)21(28)25-12-8-11-17(25)20(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13,22H2,1-3H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyQLSCFXXQNWFPJE-BZSNNMDCSA-N
XLogP1.17
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (CID 23646337) is (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is QLSCFXXQNWFPJE-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-16(22)19(26)24-18(14(2)3)21(28)25-12-8-11-17(25)20(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13,22H2,1-3H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23646337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).