N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide

C27H33N3O5 — CID 25315033

About N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25315033) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25315033
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1
• InChI: InChI=1S/C27H33N3O5/c1-18(2)19-10-12-20(13-11-19)24(26(33)29-27(3,4)5)30(17-21-8-6-14-34-21)23(31)16-28-25(32)22-9-7-15-35-22/h6-15,18,24H,16-17H2,1-5H3,(H,28,32)(H,29,33)/t24-/m0/s1
• InChIKey: IYJZMBSAHJTTND-DEOSSOPVSA-N
• XLogP: 4.41
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide (CID 25315033) is N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide is CC(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1.

What is the InChIKey of N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is IYJZMBSAHJTTND-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18(2)19-10-12-20(13-11-19)24(26(33)29-27(3,4)5)30(17-21-8-6-14-34-21)23(31)16-28-25(32)22-9-7-15-35-22/h6-15,18,24H,16-17H2,1-5H3,(H,28,32)(H,29,33)/t24-/m0/s1.

What are the key properties of N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25315033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).