tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate

C34H43FN4O6S — CID 21036699

About tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 21036699) has the molecular formula C34H43FN4O6S and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 21036699
• Molecular Formula: C34H43FN4O6S
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.29
• IUPAC Name: tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: COc1ccc2c(c1)CCC(NC(=O)C(CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)C2Cc1cccnc1
• InChI: InChI=1S/C34H43FN4O6S/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41)
• InChIKey: IHZMUSADBRMHDJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 21036699) is tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate is COc1ccc2c(c1)CCC(NC(=O)C(CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)C2Cc1cccnc1.

What is the InChIKey of tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is IHZMUSADBRMHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O6S/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41).

What are the key properties of tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 654.81 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(2-fluorophenyl)sulfonylamino]-1-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 21036699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).