tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid

C44H60N6O7 — CID 67088630

About tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid

tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 67088630) has the molecular formula C44H60N6O7 and a molecular weight of 785.00 g/mol. Its IUPAC name is tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
• PubChem CID: 67088630
• Molecular Formula: C44H60N6O7
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.45
• IUPAC Name: tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
• SMILES: CCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(CCCCN(C(=O)O)C(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C44H60N6O7/c1-8-56-41(57-9-2)31(3)49(29-35-23-17-21-33-19-11-13-25-37(33)35)40(52)38(26-14-15-27-50(43(54)55)44(4,5)6)46-39(51)30-48(7)47-42(53)45-28-34-22-16-20-32-18-10-12-24-36(32)34/h10-13,16-25,31,38,41H,8-9,14-15,26-30H2,1-7H3,(H,46,51)(H,54,55)(H2,45,47,53)
• InChIKey: AABYPXGBUJYSIK-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 152.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

The IUPAC name of tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid (CID 67088630) is tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid.

What is the SMILES notation for tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

The canonical SMILES for tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid is CCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(CCCCN(C(=O)O)C(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.

What is the InChIKey of tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

The InChIKey is AABYPXGBUJYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O7/c1-8-56-41(57-9-2)31(3)49(29-35-23-17-21-33-19-11-13-25-37(33)35)40(52)38(26-14-15-27-50(43(54)55)44(4,5)6)46-39(51)30-48(7)47-42(53)45-28-34-22-16-20-32-18-10-12-24-36(32)34/h10-13,16-25,31,38,41H,8-9,14-15,26-30H2,1-7H3,(H,46,51)(H,54,55)(H2,45,47,53).

What are the key properties of tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 785.00 g/mol, XLogP of 6.89, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67088630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).