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

C22H34N4O3 — CID 23646338

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C22H34N4O3/c1-14(2)18(23)21(28)25-19(15(3)4)22(29)26-12-8-11-17(26)20(27)24-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13,23H2,1-4H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1
InChIKeyMSOXVCVBUQCJOZ-FHWLQOOXSA-N
MW402.54 g/mol
LogP1.42
Rot. Bonds8

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

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (PubChem CID 23646338) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
PubChem CID23646338
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C22H34N4O3/c1-14(2)18(23)21(28)25-19(15(3)4)22(29)26-12-8-11-17(26)20(27)24-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13,23H2,1-4H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1
InChIKeyMSOXVCVBUQCJOZ-FHWLQOOXSA-N
XLogP1.42
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.42
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-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (CID 23646338) is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is CC(C)[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-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is MSOXVCVBUQCJOZ-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-14(2)18(23)21(28)25-19(15(3)4)22(29)26-12-8-11-17(26)20(27)24-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13,23H2,1-4H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.42, 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-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23646338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).