tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate

C30H39N3O6S — CID 138660170

About tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate

tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate (PubChem CID 138660170) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
• PubChem CID: 138660170
• Molecular Formula: C30H39N3O6S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.26
• IUPAC Name: tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC2CC2)C1
• InChI: InChI=1S/C30H39N3O6S/c1-30(2,3)39-29(34)27(19-22-13-14-23-7-6-8-24(23)17-22)31-15-16-32(25(20-31)18-21-11-12-21)40(37,38)28-10-5-4-9-26(28)33(35)36/h4-5,9-10,13-14,17,21,25,27H,6-8,11-12,15-16,18-20H2,1-3H3/t25-,27-/m0/s1
• InChIKey: XKGXIUOWQUXLKE-BDYUSTAISA-N
• XLogP: 4.51
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate?

The IUPAC name of tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate (CID 138660170) is tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC2CC2)C1.

What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate?

The InChIKey is XKGXIUOWQUXLKE-BDYUSTAISA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-30(2,3)39-29(34)27(19-22-13-14-23-7-6-8-24(23)17-22)31-15-16-32(25(20-31)18-21-11-12-21)40(37,38)28-10-5-4-9-26(28)33(35)36/h4-5,9-10,13-14,17,21,25,27H,6-8,11-12,15-16,18-20H2,1-3H3/t25-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate?

tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate has a molecular weight of 569.72 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate is sourced from PubChem (CID 138660170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).