benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid

C33H45N3O6 — CID 142033710

About benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid

benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid (PubChem CID 142033710) has the molecular formula C33H45N3O6 and a molecular weight of 579.74 g/mol. Its IUPAC name is benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid.

Molecular Properties

• Compound Name: benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid
• PubChem CID: 142033710
• Molecular Formula: C33H45N3O6
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.33
• IUPAC Name: benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid
• SMILES: CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CCC(C(CC3CC3)C(=O)O)C2)CC1.c1ccccc1
• InChI: InChI=1S/C27H39N3O6.C6H6/c1-2-29(27(33)36-18-20-6-9-24(10-7-20)30(34)35)23-11-13-28(14-12-23)17-21-5-8-22(15-21)25(26(31)32)16-19-3-4-19;1-2-4-6-5-3-1/h6-7,9-10,19,21-23,25H,2-5,8,11-18H2,1H3,(H,31,32);1-6H
• InChIKey: YSRSQOPRMVUAPG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid?

The IUPAC name of benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid (CID 142033710) is benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid.

What is the SMILES notation for benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid?

The canonical SMILES for benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid is CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CCC(C(CC3CC3)C(=O)O)C2)CC1.c1ccccc1.

What is the InChIKey of benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid?

The InChIKey is YSRSQOPRMVUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6.C6H6/c1-2-29(27(33)36-18-20-6-9-24(10-7-20)30(34)35)23-11-13-28(14-12-23)17-21-5-8-22(15-21)25(26(31)32)16-19-3-4-19;1-2-4-6-5-3-1/h6-7,9-10,19,21-23,25H,2-5,8,11-18H2,1H3,(H,31,32);1-6H.

What are the key properties of benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid?

benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid has a molecular weight of 579.74 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 142033710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).