N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide

C28H35N3O4S — CID 25314970

About N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25314970) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25314970
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CC[C@@H](C)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)CC)c2ccco2)cc1
• InChI: InChI=1S/C28H35N3O4S/c1-6-19(3)20-12-14-21(15-13-20)31(24(32)18-29-26(33)23-11-9-17-36-23)25(22-10-8-16-35-22)27(34)30-28(4,5)7-2/h8-17,19,25H,6-7,18H2,1-5H3,(H,29,33)(H,30,34)/t19-,25-/m1/s1
• InChIKey: QFHMTGOSQGBRJX-KBMIEXCESA-N
• XLogP: 5.66
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide (CID 25314970) is N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide is CC[C@@H](C)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)CC)c2ccco2)cc1.

What is the InChIKey of N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is QFHMTGOSQGBRJX-KBMIEXCESA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-6-19(3)20-12-14-21(15-13-20)31(24(32)18-29-26(33)23-11-9-17-36-23)25(22-10-8-16-35-22)27(34)30-28(4,5)7-2/h8-17,19,25H,6-7,18H2,1-5H3,(H,29,33)(H,30,34)/t19-,25-/m1/s1.

What are the key properties of N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 509.67 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25314970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).