1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide

C31H46N4O4 — CID 163915747

About 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide

1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 163915747) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 163915747
• Molecular Formula: C31H46N4O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.35
• IUPAC Name: 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CNC[C@@H](O)CNCC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C31H46N4O4/c1-21(2)17-32-18-25(36)19-33-20-28(37)26(16-22-12-13-23-9-6-7-10-24(23)15-22)34-29(38)27-11-8-14-35(27)30(39)31(3,4)5/h6-7,9-10,12-13,15,21,25-27,32-33,36H,8,11,14,16-20H2,1-5H3,(H,34,38)/t25-,26-,27?/m1/s1
• InChIKey: QWBWPYJBNSOGAY-QMMNWOAZSA-N
• XLogP: 2.67
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 163915747) is 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)CNC[C@@H](O)CNCC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCCN1C(=O)C(C)(C)C.

What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QWBWPYJBNSOGAY-QMMNWOAZSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-21(2)17-32-18-25(36)19-33-20-28(37)26(16-22-12-13-23-9-6-7-10-24(23)15-22)34-29(38)27-11-8-14-35(27)30(39)31(3,4)5/h6-7,9-10,12-13,15,21,25-27,32-33,36H,8,11,14,16-20H2,1-5H3,(H,34,38)/t25-,26-,27?/m1/s1.

What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide?

1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 538.73 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyl)-N-[(2R)-4-[[(2R)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-1-naphthalen-2-yl-3-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163915747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).