(4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C43H53N5O6 — CID 59955453

About (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 59955453) has the molecular formula C43H53N5O6 and a molecular weight of 735.93 g/mol. Its IUPAC name is (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59955453
• Molecular Formula: C43H53N5O6
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.40
• IUPAC Name: (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccccc1N1CCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C(=O)N(C)C)(C4)C2)C3)CC1
• InChI: InChI=1S/C43H53N5O6/c1-45(2)40(52)42-22-29-18-30(23-42)25-43(24-29,27-42)41(53)48-26-33(49)21-36(48)38(50)44-34(20-28-12-13-31-8-4-5-9-32(31)19-28)39(51)47-16-14-46(15-17-47)35-10-6-7-11-37(35)54-3/h4-13,19,29-30,33-34,36,49H,14-18,20-27H2,1-3H3,(H,44,50)/t29?,30?,33-,34?,36?,42?,43?/m1/s1
• InChIKey: FTLZWHFLHLYPAQ-GEHADXEOSA-N
• XLogP: 3.86
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 59955453) is (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is COc1ccccc1N1CCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C(=O)N(C)C)(C4)C2)C3)CC1.

What is the InChIKey of (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FTLZWHFLHLYPAQ-GEHADXEOSA-N. The full InChI is InChI=1S/C43H53N5O6/c1-45(2)40(52)42-22-29-18-30(23-42)25-43(24-29,27-42)41(53)48-26-33(49)21-36(48)38(50)44-34(20-28-12-13-31-8-4-5-9-32(31)19-28)39(51)47-16-14-46(15-17-47)35-10-6-7-11-37(35)54-3/h4-13,19,29-30,33-34,36,49H,14-18,20-27H2,1-3H3,(H,44,50)/t29?,30?,33-,34?,36?,42?,43?/m1/s1.

What are the key properties of (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 735.93 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59955453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).