tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H32N4O4S — CID 18055906

About tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055906) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055906
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-19-9-11-21(12-10-19)25(26(34)31-23-14-13-20-7-5-6-8-22(20)17-23)33(16-15-30)27(35)24(18-38)32-28(36)37-29(2,3)4/h5-14,17,24-25,38H,16,18H2,1-4H3,(H,31,34)(H,32,36)
• InChIKey: RPDWYANTZAICCE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 111.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055906) is tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is RPDWYANTZAICCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-19-9-11-21(12-10-19)25(26(34)31-23-14-13-20-7-5-6-8-22(20)17-23)33(16-15-30)27(35)24(18-38)32-28(36)37-29(2,3)4/h5-14,17,24-25,38H,16,18H2,1-4H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 532.67 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).