6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide

C37H45BrN4O4 — CID 67540967

About 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide

6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide (PubChem CID 67540967) has the molecular formula C37H45BrN4O4 and a molecular weight of 689.70 g/mol. Its IUPAC name is 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide
• PubChem CID: 67540967
• Molecular Formula: C37H45BrN4O4
• Molecular Weight: 689.70 g/mol
• Exact Mass: 688.26
• IUPAC Name: 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C2CCNCC2)C2CCOCC2)CCCC1)c1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C37H45BrN4O4/c38-31-11-10-28-23-30(9-8-29(28)24-31)34(43)42-37(16-4-5-17-37)36(45)40-32(22-25-6-2-1-3-7-25)35(44)41-33(26-12-18-39-19-13-26)27-14-20-46-21-15-27/h1-3,6-11,23-24,26-27,32-33,39H,4-5,12-22H2,(H,40,45)(H,41,44)(H,42,43)/t32-,33?/m1/s1
• InChIKey: QDMMLWRDRCTMEP-KWRHIPAJSA-N
• XLogP: 5.28
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?

The IUPAC name of 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide (CID 67540967) is 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide.

What is the SMILES notation for 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?

The canonical SMILES for 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C2CCNCC2)C2CCOCC2)CCCC1)c1ccc2cc(Br)ccc2c1.

What is the InChIKey of 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?

The InChIKey is QDMMLWRDRCTMEP-KWRHIPAJSA-N. The full InChI is InChI=1S/C37H45BrN4O4/c38-31-11-10-28-23-30(9-8-29(28)24-31)34(43)42-37(16-4-5-17-37)36(45)40-32(22-25-6-2-1-3-7-25)35(44)41-33(26-12-18-39-19-13-26)27-14-20-46-21-15-27/h1-3,6-11,23-24,26-27,32-33,39H,4-5,12-22H2,(H,40,45)(H,41,44)(H,42,43)/t32-,33?/m1/s1.

What are the key properties of 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?

6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide has a molecular weight of 689.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[[(2R)-1-[[oxan-4-yl(piperidin-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide is sourced from PubChem (CID 67540967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).