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

C20H30N4O3 — CID 11200722

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C20H30N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17H,7,10-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1
InChIKeyRFCQRRDVLMEWMG-XIRDDKMYSA-N
MW374.49 g/mol
LogP0.78
Rot. Bonds7

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

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (PubChem CID 11200722) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
PubChem CID11200722
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C20H30N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17H,7,10-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1
InChIKeyRFCQRRDVLMEWMG-XIRDDKMYSA-N
XLogP0.78
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.78
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-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (CID 11200722) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is RFCQRRDVLMEWMG-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17H,7,10-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 0.78, 7 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-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11200722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).