tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate

C23H27N5O6S — CID 67353734

About tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate (PubChem CID 67353734) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
• PubChem CID: 67353734
• Molecular Formula: C23H27N5O6S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.17
• IUPAC Name: tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C23H27N5O6S/c1-23(2,3)34-22(29)26-16-10-9-15(13-16)25-20-18-11-12-27(21(18)24-14-19(20)28(30)31)35(32,33)17-7-5-4-6-8-17/h4-8,11-12,14-16H,9-10,13H2,1-3H3,(H,24,25)(H,26,29)/t15-,16-/m1/s1
• InChIKey: UZWZHGJBKOAAOK-HZPDHXFCSA-N
• XLogP: 4.04
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate (CID 67353734) is tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate?

The InChIKey is UZWZHGJBKOAAOK-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-23(2,3)34-22(29)26-16-10-9-15(13-16)25-20-18-11-12-27(21(18)24-14-19(20)28(30)31)35(32,33)17-7-5-4-6-8-17/h4-8,11-12,14-16H,9-10,13H2,1-3H3,(H,24,25)(H,26,29)/t15-,16-/m1/s1.

What are the key properties of tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate?

tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate has a molecular weight of 501.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3R)-3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 67353734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).