tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C34H45N3O5 — CID 18037381

About tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037381) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037381
• Molecular Formula: C34H45N3O5
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.34
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1
• InChI: InChI=1S/C34H45N3O5/c1-6-7-8-9-12-21-37(32(40)29(23-38)36-33(41)42-34(3,4)5)30(26-17-15-24(2)16-18-26)31(39)35-28-20-19-25-13-10-11-14-27(25)22-28/h10-11,13-20,22,29-30,38H,6-9,12,21,23H2,1-5H3,(H,35,39)(H,36,41)
• InChIKey: ZKTLZTWSWSKHFO-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037381) is tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1.

What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is ZKTLZTWSWSKHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-6-7-8-9-12-21-37(32(40)29(23-38)36-33(41)42-34(3,4)5)30(26-17-15-24(2)16-18-26)31(39)35-28-20-19-25-13-10-11-14-27(25)22-28/h10-11,13-20,22,29-30,38H,6-9,12,21,23H2,1-5H3,(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 575.75 g/mol, XLogP of 6.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).