(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C21H29N5O6 — CID 131885639

About (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 131885639) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 131885639
• Molecular Formula: C21H29N5O6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.21
• IUPAC Name: (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(C)=O
• InChI: InChI=1S/C21H29N5O6/c1-12(27)24-16(11-18(22)29)21(32)26-9-3-4-17(26)20(31)25-15(19(30)23-2)10-13-5-7-14(28)8-6-13/h5-8,15-17,28H,3-4,9-11H2,1-2H3,(H2,22,29)(H,23,30)(H,24,27)(H,25,31)/t15-,16-,17-/m0/s1
• InChIKey: JCXMCNVLFQYXHM-ULQDDVLXSA-N
• XLogP: -1.46
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 131885639) is (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(C)=O.

What is the InChIKey of (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is JCXMCNVLFQYXHM-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-12(27)24-16(11-18(22)29)21(32)26-9-3-4-17(26)20(31)25-15(19(30)23-2)10-13-5-7-14(28)8-6-13/h5-8,15-17,28H,3-4,9-11H2,1-2H3,(H2,22,29)(H,23,30)(H,24,27)(H,25,31)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of -1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131885639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).