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

C21H32N4O3 — CID 11176734

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22)21(28)25-13-7-10-17(25)20(27)23-12-11-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,22H2,1-3H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyZVSVRPUZPIDLBB-SZMVWBNQSA-N
MW388.51 g/mol
LogP0.82
Rot. Bonds8

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

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 11176734) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID11176734
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22)21(28)25-13-7-10-17(25)20(27)23-12-11-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,22H2,1-3H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyZVSVRPUZPIDLBB-SZMVWBNQSA-N
XLogP0.82
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 ≤ 50.82
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-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 11176734) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZVSVRPUZPIDLBB-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22)21(28)25-13-7-10-17(25)20(27)23-12-11-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,22H2,1-3H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 0.82, 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-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11176734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).