tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

C44H57N7O9 — CID 168970226

About tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 168970226) has the molecular formula C44H57N7O9 and a molecular weight of 827.98 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 168970226
• Molecular Formula: C44H57N7O9
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.42
• IUPAC Name: tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• SMILES: COC(=O)COCCCOCCCCCOc1ccc2c(c1)[C@H](NC(=O)c1cccc(NC3(c4nc(-c5ccncc5)n[nH]4)CCN(C(=O)OC(C)(C)C)CC3)c1)CCO2
• InChI: InChI=1S/C44H57N7O9/c1-43(2,3)60-42(54)51-21-17-44(18-22-51,41-47-39(49-50-41)31-14-19-45-20-15-31)48-33-11-8-10-32(28-33)40(53)46-36-16-27-59-37-13-12-34(29-35(36)37)58-26-7-5-6-23-56-24-9-25-57-30-38(52)55-4/h8,10-15,19-20,28-29,36,48H,5-7,9,16-18,21-27,30H2,1-4H3,(H,46,53)(H,47,49,50)/t36-/m1/s1
• InChIKey: HMUMVFXMVOJEFZ-PSXMRANNSA-N
• XLogP: 6.60
• TPSA: 188.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 168970226) is tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is COC(=O)COCCCOCCCCCOc1ccc2c(c1)[C@H](NC(=O)c1cccc(NC3(c4nc(-c5ccncc5)n[nH]4)CCN(C(=O)OC(C)(C)C)CC3)c1)CCO2.

What is the InChIKey of tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

The InChIKey is HMUMVFXMVOJEFZ-PSXMRANNSA-N. The full InChI is InChI=1S/C44H57N7O9/c1-43(2,3)60-42(54)51-21-17-44(18-22-51,41-47-39(49-50-41)31-14-19-45-20-15-31)48-33-11-8-10-32(28-33)40(53)46-36-16-27-59-37-13-12-34(29-35(36)37)58-26-7-5-6-23-56-24-9-25-57-30-38(52)55-4/h8,10-15,19-20,28-29,36,48H,5-7,9,16-18,21-27,30H2,1-4H3,(H,46,53)(H,47,49,50)/t36-/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 827.98 g/mol, XLogP of 6.60, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(4R)-6-[5-[3-(2-methoxy-2-oxoethoxy)propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168970226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).