tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate

C27H37N5O6 — CID 170024925

About tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate

tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate (PubChem CID 170024925) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate
• PubChem CID: 170024925
• Molecular Formula: C27H37N5O6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1O
• InChI: InChI=1S/C27H37N5O6/c1-15(2)11-19(24(35)30-17(14-28)12-16-9-10-29-23(16)34)31-25(36)21-13-18-20(7-6-8-22(18)33)32(21)26(37)38-27(3,4)5/h6-8,13,15-17,19,23,29,33-34H,9-12H2,1-5H3,(H,30,35)(H,31,36)/t16-,17-,19-,23?/m0/s1
• InChIKey: OBJFFEWVBUDWMW-ZQZAVDQWSA-N
• XLogP: 2.60
• TPSA: 165.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate (CID 170024925) is tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate is CC(C)C[C@H](NC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1O.

What is the InChIKey of tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate?

The InChIKey is OBJFFEWVBUDWMW-ZQZAVDQWSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-15(2)11-19(24(35)30-17(14-28)12-16-9-10-29-23(16)34)31-25(36)21-13-18-20(7-6-8-22(18)33)32(21)26(37)38-27(3,4)5/h6-8,13,15-17,19,23,29,33-34H,9-12H2,1-5H3,(H,30,35)(H,31,36)/t16-,17-,19-,23?/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate?

tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 2.60, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxyindole-1-carboxylate is sourced from PubChem (CID 170024925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).