(2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C29H37N5O5 — CID 52941055

About (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 52941055) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 52941055
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C29H37N5O5/c30-23(16-20-10-12-22(35)13-11-20)28(38)33-14-4-8-21(33)18-26(36)32-24(17-19-6-2-1-3-7-19)29(39)34-15-5-9-25(34)27(31)37/h1-3,6-7,10-13,21,23-25,35H,4-5,8-9,14-18,30H2,(H2,31,37)(H,32,36)/t21-,23+,24+,25-/m1/s1
• InChIKey: CRCDRPXNSXPMAX-DDKRZIBASA-N
• XLogP: 0.85
• TPSA: 159.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 52941055) is (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CRCDRPXNSXPMAX-DDKRZIBASA-N. The full InChI is InChI=1S/C29H37N5O5/c30-23(16-20-10-12-22(35)13-11-20)28(38)33-14-4-8-21(33)18-26(36)32-24(17-19-6-2-1-3-7-19)29(39)34-15-5-9-25(34)27(31)37/h1-3,6-7,10-13,21,23-25,35H,4-5,8-9,14-18,30H2,(H2,31,37)(H,32,36)/t21-,23+,24+,25-/m1/s1.

What are the key properties of (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 0.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52941055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).