(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C20H30N4O3 — CID 23646336

IUPAC(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C20H30N4O3/c1-14(2)18(23-17(25)13-21)20(27)24-12-6-9-16(24)19(26)22-11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13,21H2,1-2H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
InChIKeyHFUIGTYWXUTFNQ-WMZOPIPTSA-N
MW374.49 g/mol
LogP0.44
Rot. Bonds8

About (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 23646336) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID23646336
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C20H30N4O3/c1-14(2)18(23-17(25)13-21)20(27)24-12-6-9-16(24)19(26)22-11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13,21H2,1-2H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
InChIKeyHFUIGTYWXUTFNQ-WMZOPIPTSA-N
XLogP0.44
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.44
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-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 23646336) is (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is HFUIGTYWXUTFNQ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(2)18(23-17(25)13-21)20(27)24-12-6-9-16(24)19(26)22-11-10-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13,21H2,1-2H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 0.44, 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-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).