tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate

C30H42N4O4S — CID 123640142

About tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 123640142) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123640142
• Molecular Formula: C30H42N4O4S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.29
• IUPAC Name: tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(N)cc1)C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C30H42N4O4S/c1-29(2,3)38-28(37)34-25(30(4,5)39-6)27(36)33-24(18-19-14-16-21(31)17-15-19)26(35)32-23-13-9-11-20-10-7-8-12-22(20)23/h7-8,10,12,14-17,23-25H,9,11,13,18,31H2,1-6H3,(H,32,35)(H,33,36)(H,34,37)
• InChIKey: AACAHIDJMJOTNI-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 123640142) is tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(N)cc1)C(=O)NC1CCCc2ccccc21.

What is the InChIKey of tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AACAHIDJMJOTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-29(2,3)38-28(37)34-25(30(4,5)39-6)27(36)33-24(18-19-14-16-21(31)17-15-19)26(35)32-23-13-9-11-20-10-7-8-12-22(20)23/h7-8,10,12,14-17,23-25H,9,11,13,18,31H2,1-6H3,(H,32,35)(H,33,36)(H,34,37).

What are the key properties of tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 554.76 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123640142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).