(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

C22H33N5O5 — CID 175775643

About (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 175775643) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
• PubChem CID: 175775643
• Molecular Formula: C22H33N5O5
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.25
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C22H33N5O5/c1-13(2)10-16(23)20(30)26-17(11-14-5-7-15(28)8-6-14)22(32)27-9-3-4-18(27)21(31)25-12-19(24)29/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30)/t16-,17-,18-/m0/s1
• InChIKey: ZMTYXSRPOUCDOV-BZSNNMDCSA-N
• XLogP: -0.61
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (CID 175775643) is (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The InChIKey is ZMTYXSRPOUCDOV-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-13(2)10-16(23)20(30)26-17(11-14-5-7-15(28)8-6-14)22(32)27-9-3-4-18(27)21(31)25-12-19(24)29/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of -0.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175775643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).