tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C27H41N3O4 — CID 18022343

About tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022343) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18022343
• Molecular Formula: C27H41N3O4
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.31
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2)c1
• InChI: InChI=1S/C27H41N3O4/c1-9-18(5)22(29-26(33)34-27(6,7)8)25(32)30(21-14-15-21)23(24(31)28-17(3)4)20-13-11-12-19(10-2)16-20/h10-13,16-18,21-23H,2,9,14-15H2,1,3-8H3,(H,28,31)(H,29,33)
• InChIKey: NMZWASVOJUKAEX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022343) is tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2)c1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NMZWASVOJUKAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-9-18(5)22(29-26(33)34-27(6,7)8)25(32)30(21-14-15-21)23(24(31)28-17(3)4)20-13-11-12-19(10-2)16-20/h10-13,16-18,21-23H,2,9,14-15H2,1,3-8H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).