tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C29H39N3O5 — CID 18036030

About tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036030) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036030
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C29H39N3O5/c1-8-20(4)32(27(35)24(18-33)31-28(36)37-29(5,6)7)25(22-15-12-14-21(9-2)17-22)26(34)30-23-16-11-10-13-19(23)3/h9-17,20,24-25,33H,2,8,18H2,1,3-7H3,(H,30,34)(H,31,36)
• InChIKey: LEOFBGLIYJXNRL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036030) is tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)c1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is LEOFBGLIYJXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-8-20(4)32(27(35)24(18-33)31-28(36)37-29(5,6)7)25(22-15-12-14-21(9-2)17-22)26(34)30-23-16-11-10-13-19(23)3/h9-17,20,24-25,33H,2,8,18H2,1,3-7H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).