4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide

C22H30Br2N4O8 — CID 135007669

About 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide (PubChem CID 135007669) has the molecular formula C22H30Br2N4O8 and a molecular weight of 638.31 g/mol. Its IUPAC name is 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 135007669
• Molecular Formula: C22H30Br2N4O8
• Molecular Weight: 638.31 g/mol
• Exact Mass: 636.04
• IUPAC Name: 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide
• SMILES: COC(OC)(OC)[C@H]1[C@H](NC(=O)c2cc(Br)c[nH]2)[C@@H](NC(=O)c2cc(Br)c[nH]2)[C@@H]1C(OC)(OC)OC
• InChI: InChI=1S/C22H30Br2N4O8/c1-31-21(32-2,33-3)15-16(22(34-4,35-5)36-6)18(28-20(30)14-8-12(24)10-26-14)17(15)27-19(29)13-7-11(23)9-25-13/h7-10,15-18,25-26H,1-6H3,(H,27,29)(H,28,30)/t15-,16-,17+,18+/m1/s1
• InChIKey: HUOGMIRVZIMHLQ-BDXSIMOUSA-N
• XLogP: 2.20
• TPSA: 145.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.31
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide (CID 135007669) is 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide is COC(OC)(OC)[C@H]1[C@H](NC(=O)c2cc(Br)c[nH]2)[C@@H](NC(=O)c2cc(Br)c[nH]2)[C@@H]1C(OC)(OC)OC.

What is the InChIKey of 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide?

The InChIKey is HUOGMIRVZIMHLQ-BDXSIMOUSA-N. The full InChI is InChI=1S/C22H30Br2N4O8/c1-31-21(32-2,33-3)15-16(22(34-4,35-5)36-6)18(28-20(30)14-8-12(24)10-26-14)17(15)27-19(29)13-7-11(23)9-25-13/h7-10,15-18,25-26H,1-6H3,(H,27,29)(H,28,30)/t15-,16-,17+,18+/m1/s1.

What are the key properties of 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide?

4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide has a molecular weight of 638.31 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(1S,2S,3R,4R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,4-bis(trimethoxymethyl)cyclobutyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135007669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).