tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid

C49H59ClN8O11S — CID 122623025

About tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid

tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid (PubChem CID 122623025) has the molecular formula C49H59ClN8O11S and a molecular weight of 1003.58 g/mol. Its IUPAC name is tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid
• PubChem CID: 122623025
• Molecular Formula: C49H59ClN8O11S
• Molecular Weight: 1003.58 g/mol
• Exact Mass: 1002.37
• IUPAC Name: tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(NC(=O)O)nc(N(C(=O)O)C(C)(C)C)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H59ClN8O11S/c1-48(2,3)57(47(62)63)44-26-36(25-43(52-44)53-46(60)61)69-42-24-35(56-20-18-55(19-21-56)30-33-14-17-49(4,5)28-39(33)32-6-8-34(50)9-7-32)10-12-38(42)45(59)54-70(66,67)37-11-13-40(41(27-37)58(64)65)51-29-31-15-22-68-23-16-31/h6-13,24-27,31,51H,14-23,28-30H2,1-5H3,(H,52,53)(H,54,59)(H,60,61)(H,62,63)
• InChIKey: NIMDURCURQQRHG-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 246.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.58
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

The IUPAC name of tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid (CID 122623025) is tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid.

What is the SMILES notation for tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

The canonical SMILES for tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(NC(=O)O)nc(N(C(=O)O)C(C)(C)C)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

The InChIKey is NIMDURCURQQRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59ClN8O11S/c1-48(2,3)57(47(62)63)44-26-36(25-43(52-44)53-46(60)61)69-42-24-35(56-20-18-55(19-21-56)30-33-14-17-49(4,5)28-39(33)32-6-8-34(50)9-7-32)10-12-38(42)45(59)54-70(66,67)37-11-13-40(41(27-37)58(64)65)51-29-31-15-22-68-23-16-31/h6-13,24-27,31,51H,14-23,28-30H2,1-5H3,(H,52,53)(H,54,59)(H,60,61)(H,62,63).

What are the key properties of tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid?

tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid has a molecular weight of 1003.58 g/mol, XLogP of 9.55, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[6-(carboxyamino)-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 122623025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).