(2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C33H48BrN5O4 — CID 102005865

About (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 102005865) has the molecular formula C33H48BrN5O4 and a molecular weight of 658.68 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• PubChem CID: 102005865
• Molecular Formula: C33H48BrN5O4
• Molecular Weight: 658.68 g/mol
• Exact Mass: 657.29
• IUPAC Name: (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• SMILES: CC(C)C[C@H](C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1c2cc(Br)ccc2C[C@H]1O
• InChI: InChI=1S/C33H48BrN5O4/c1-21(2)13-24(31(42)36-30-27-16-25(34)9-8-23(27)15-29(30)41)14-26(40)19-39-12-11-38(18-22-7-6-10-35-17-22)20-28(39)32(43)37-33(3,4)5/h6-10,16-17,21,24,26,28-30,40-41H,11-15,18-20H2,1-5H3,(H,36,42)(H,37,43)/t24-,26+,28+,29-,30+/m1/s1
• InChIKey: BLDBTDIOECFFNY-ZNSXEMMVSA-N
• XLogP: 3.43
• TPSA: 118.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 102005865) is (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(C)C[C@H](C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1c2cc(Br)ccc2C[C@H]1O.

What is the InChIKey of (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The InChIKey is BLDBTDIOECFFNY-ZNSXEMMVSA-N. The full InChI is InChI=1S/C33H48BrN5O4/c1-21(2)13-24(31(42)36-30-27-16-25(34)9-8-23(27)15-29(30)41)14-26(40)19-39-12-11-38(18-22-7-6-10-35-17-22)20-28(39)32(43)37-33(3,4)5/h6-10,16-17,21,24,26,28-30,40-41H,11-15,18-20H2,1-5H3,(H,36,42)(H,37,43)/t24-,26+,28+,29-,30+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 658.68 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 102005865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).