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

C19H28N4O3 — CID 23646334

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C19H28N4O3/c1-12(2)16(22-17(24)13(3)20)19(26)23-11-7-10-15(23)18(25)21-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16H,7,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
InChIKeyJJITZNJGYINLAK-BPUTZDHNSA-N
MW360.46 g/mol
LogP1.10
Rot. Bonds6

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

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 23646334) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
PubChem CID23646334
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C19H28N4O3/c1-12(2)16(22-17(24)13(3)20)19(26)23-11-7-10-15(23)18(25)21-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16H,7,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
InChIKeyJJITZNJGYINLAK-BPUTZDHNSA-N
XLogP1.10
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.10
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-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide (CID 23646334) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is JJITZNJGYINLAK-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-12(2)16(22-17(24)13(3)20)19(26)23-11-7-10-15(23)18(25)21-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16H,7,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 1.10, 6 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-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23646334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).