(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide

C43H52ClN5O5 — CID 59955434

About (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide

(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 59955434) has the molecular formula C43H52ClN5O5 and a molecular weight of 754.37 g/mol. Its IUPAC name is (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 59955434
• Molecular Formula: C43H52ClN5O5
• Molecular Weight: 754.37 g/mol
• Exact Mass: 753.37
• IUPAC Name: (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CN1CCN(C(=O)C23CC4CC(C2)CC(C(=O)N2C[C@H](O)CC2C(=O)NC(Cc2ccc5ccccc5c2)C(=O)N(C)Cc2ccccc2Cl)(C4)C3)CC1
• InChI: InChI=1S/C43H52ClN5O5/c1-46-13-15-48(16-14-46)40(53)42-21-29-17-30(22-42)24-43(23-29,27-42)41(54)49-26-34(50)20-37(49)38(51)45-36(19-28-11-12-31-7-3-4-8-32(31)18-28)39(52)47(2)25-33-9-5-6-10-35(33)44/h3-12,18,29-30,34,36-37,50H,13-17,19-27H2,1-2H3,(H,45,51)/t29?,30?,34-,36?,37?,42?,43?/m1/s1
• InChIKey: IYOPXGANJLKMFO-AJNCAKKHSA-N
• XLogP: 4.50
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.37
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide (CID 59955434) is (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide is CN1CCN(C(=O)C23CC4CC(C2)CC(C(=O)N2C[C@H](O)CC2C(=O)NC(Cc2ccc5ccccc5c2)C(=O)N(C)Cc2ccccc2Cl)(C4)C3)CC1.

What is the InChIKey of (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is IYOPXGANJLKMFO-AJNCAKKHSA-N. The full InChI is InChI=1S/C43H52ClN5O5/c1-46-13-15-48(16-14-46)40(53)42-21-29-17-30(22-42)24-43(23-29,27-42)41(54)49-26-34(50)20-37(49)38(51)45-36(19-28-11-12-31-7-3-4-8-32(31)18-28)39(52)47(2)25-33-9-5-6-10-35(33)44/h3-12,18,29-30,34,36-37,50H,13-17,19-27H2,1-2H3,(H,45,51)/t29?,30?,34-,36?,37?,42?,43?/m1/s1.

What are the key properties of (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?

(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 754.37 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59955434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).