N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C29H31N3O4S — CID 25317208

About N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25317208) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25317208
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(=O)N(c1ccc2c(c1)CCC2)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C29H31N3O4S/c33-26(19-31-28(34)25-12-6-16-37-25)32(23-14-13-20-9-4-10-22(20)17-23)27(21-7-2-1-3-8-21)29(35)30-18-24-11-5-15-36-24/h1-3,6-8,12-14,16-17,24,27H,4-5,9-11,15,18-19H2,(H,30,35)(H,31,34)/t24-,27-/m1/s1
• InChIKey: RKJOOTPHDVMLFM-SHQCIBLASA-N
• XLogP: 4.04
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 25317208) is N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(c1ccc2c(c1)CCC2)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1.

What is the InChIKey of N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is RKJOOTPHDVMLFM-SHQCIBLASA-N. The full InChI is InChI=1S/C29H31N3O4S/c33-26(19-31-28(34)25-12-6-16-37-25)32(23-14-13-20-9-4-10-22(20)17-23)27(21-7-2-1-3-8-21)29(35)30-18-24-11-5-15-36-24/h1-3,6-8,12-14,16-17,24,27H,4-5,9-11,15,18-19H2,(H,30,35)(H,31,34)/t24-,27-/m1/s1.

What are the key properties of N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25317208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).