tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C34H44N6O5 — CID 70144619

About tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 70144619) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 70144619
• Molecular Formula: C34H44N6O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.34
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CN1C(=O)[C@]2(Cc3ccccc3)CNCCC2N1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H44N6O5/c1-32(2,3)45-31(44)38-33(4,5)29(42)37-26(18-23-20-36-25-15-11-10-14-24(23)25)28(41)40-27-16-17-35-21-34(27,30(43)39(40)6)19-22-12-8-7-9-13-22/h7-15,20,26-27,35-36H,16-19,21H2,1-6H3,(H,37,42)(H,38,44)/t26-,27?,34-/m1/s1
• InChIKey: XKMORAMCAARJBC-CTFHROIPSA-N
• XLogP: 3.31
• TPSA: 135.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 70144619) is tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN1C(=O)[C@]2(Cc3ccccc3)CNCCC2N1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is XKMORAMCAARJBC-CTFHROIPSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-32(2,3)45-31(44)38-33(4,5)29(42)37-26(18-23-20-36-25-15-11-10-14-24(23)25)28(41)40-27-16-17-35-21-34(27,30(43)39(40)6)19-22-12-8-7-9-13-22/h7-15,20,26-27,35-36H,16-19,21H2,1-6H3,(H,37,42)(H,38,44)/t26-,27?,34-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 616.76 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70144619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).