tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H55N7O6 — CID 169112582

About tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169112582) has the molecular formula C39H55N7O6 and a molecular weight of 717.91 g/mol. Its IUPAC name is tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 169112582
• Molecular Formula: C39H55N7O6
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.42
• IUPAC Name: tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3c(C)n(C4CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H55N7O6/c1-11-26-20-28(22-40-33(26)45(36(49)51-38(4,5)6)37(50)52-39(7,8)9)41-34(47)35(48)44-23-24(2)12-15-32(44)27-13-14-30-25(3)46(42-31(30)21-27)29-16-18-43(10)19-17-29/h13-14,20-22,24,29,32H,11-12,15-19,23H2,1-10H3,(H,41,47)/t24-,32?/m0/s1
• InChIKey: VHBXMMDTUMHIAY-RUBXLXHKSA-N
• XLogP: 7.18
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169112582) is tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3c(C)n(C4CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is VHBXMMDTUMHIAY-RUBXLXHKSA-N. The full InChI is InChI=1S/C39H55N7O6/c1-11-26-20-28(22-40-33(26)45(36(49)51-38(4,5)6)37(50)52-39(7,8)9)41-34(47)35(48)44-23-24(2)12-15-32(44)27-13-14-30-25(3)46(42-31(30)21-27)29-16-18-43(10)19-17-29/h13-14,20-22,24,29,32H,11-12,15-19,23H2,1-10H3,(H,41,47)/t24-,32?/m0/s1.

What are the key properties of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 717.91 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[3-methyl-2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169112582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).