(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

C42H52N8O10 — CID 10395682

About (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 10395682) has the molecular formula C42H52N8O10 and a molecular weight of 828.92 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10395682
• Molecular Formula: C42H52N8O10
• Molecular Weight: 828.92 g/mol
• Exact Mass: 828.38
• IUPAC Name: (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C42H52N8O10/c43-30(20-26-10-14-28(52)15-11-26)41(59)49-18-4-8-34(49)39(57)47-31(21-25-6-2-1-3-7-25)38(56)45-23-36(54)46-32(22-27-12-16-29(53)17-13-27)42(60)50-19-5-9-35(50)40(58)48-33(24-51)37(44)55/h1-3,6-7,10-17,30-35,51-53H,4-5,8-9,18-24,43H2,(H2,44,55)(H,45,56)(H,46,54)(H,47,57)(H,48,58)/t30-,31-,32-,33-,34+,35-/m0/s1
• InChIKey: YXBIBLPMVWCXAZ-MAVCTHMOSA-N
• XLogP: -1.52
• TPSA: 286.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.92
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 10395682) is (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YXBIBLPMVWCXAZ-MAVCTHMOSA-N. The full InChI is InChI=1S/C42H52N8O10/c43-30(20-26-10-14-28(52)15-11-26)41(59)49-18-4-8-34(49)39(57)47-31(21-25-6-2-1-3-7-25)38(56)45-23-36(54)46-32(22-27-12-16-29(53)17-13-27)42(60)50-19-5-9-35(50)40(58)48-33(24-51)37(44)55/h1-3,6-7,10-17,30-35,51-53H,4-5,8-9,18-24,43H2,(H2,44,55)(H,45,56)(H,46,54)(H,47,57)(H,48,58)/t30-,31-,32-,33-,34+,35-/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 828.92 g/mol, XLogP of -1.52, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10395682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).