tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)

C67H90ClN11NbO10 — CID 176577625

About tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)

tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+) (PubChem CID 176577625) has the molecular formula C67H90ClN11NbO10 and a molecular weight of 1337.88 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+).

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)
• PubChem CID: 176577625
• Molecular Formula: C67H90ClN11NbO10
• Molecular Weight: 1337.88 g/mol
• Exact Mass: 1336.56
• IUPAC Name: tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)
• SMILES: [CH2-]C(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)NCCOCCC(=O)N3CCN(CC[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)C3CCCCC3)c2)C1.[CH2-]c1ccc(OC)cc1OCC.[Nb+2]
• InChI: InChI=1S/C57H77ClN11O8.C10H13O2.Nb/c1-39(70)69-26-9-14-44(37-69)42-12-8-13-43(36-42)52(72)64-49(41-10-6-5-7-11-41)53(73)60-25-35-76-34-21-48(71)67-32-30-66(31-33-67)27-20-47(40-15-17-45(58)18-16-40)63-54(74)57(65-55(75)77-56(2,3)4)22-28-68(29-23-57)51-46-19-24-59-50(46)61-38-62-51;1-4-12-10-7-9(11-3)6-5-8(10)2;/h8,12-13,15-19,24,36,38,41,44,47,49H,1,5-7,9-11,14,20-23,25-35,37H2,2-4H3,(H,60,73)(H,63,74)(H,64,72)(H,65,75)(H,59,61,62);5-7H,2,4H2,1,3H3;/q2*-1;+2/t44?,47-,49+;;/m0../s1
• InChIKey: HYLJNWWOCUJJOB-KRJIRNGQSA-N
• XLogP: 8.58
• TPSA: 241.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.88
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)?

The IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+) (CID 176577625) is tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+).

What is the SMILES notation for tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)?

The canonical SMILES for tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+) is [CH2-]C(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)NCCOCCC(=O)N3CCN(CC[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)C3CCCCC3)c2)C1.[CH2-]c1ccc(OC)cc1OCC.[Nb+2].

What is the InChIKey of tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)?

The InChIKey is HYLJNWWOCUJJOB-KRJIRNGQSA-N. The full InChI is InChI=1S/C57H77ClN11O8.C10H13O2.Nb/c1-39(70)69-26-9-14-44(37-69)42-12-8-13-43(36-42)52(72)64-49(41-10-6-5-7-11-41)53(73)60-25-35-76-34-21-48(71)67-32-30-66(31-33-67)27-20-47(40-15-17-45(58)18-16-40)63-54(74)57(65-55(75)77-56(2,3)4)22-28-68(29-23-57)51-46-19-24-59-50(46)61-38-62-51;1-4-12-10-7-9(11-3)6-5-8(10)2;/h8,12-13,15-19,24,36,38,41,44,47,49H,1,5-7,9-11,14,20-23,25-35,37H2,2-4H3,(H,60,73)(H,63,74)(H,64,72)(H,65,75)(H,59,61,62);5-7H,2,4H2,1,3H3;/q2*-1;+2/t44?,47-,49+;;/m0../s1.

What are the key properties of tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)?

tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+) has a molecular weight of 1337.88 g/mol, XLogP of 8.58, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+) is sourced from PubChem (CID 176577625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).