trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C74H95N15O15 — CID 146579042

About trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 146579042) has the molecular formula C74H95N15O15 and a molecular weight of 1434.66 g/mol. Its IUPAC name is trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 146579042
• Molecular Formula: C74H95N15O15
• Molecular Weight: 1434.66 g/mol
• Exact Mass: 1433.71
• IUPAC Name: trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COC(=O)N(C)[C@H](C)c2ccccc2)ccc1O[C@H]1CC(Cn2nnc(-c3ccc(O[C@H]4CC(Cn5nnc(-c6ccc(O[C@@H]7CCC[C@@H](C(=O)O)C7)c(C)n6)c5COC(O)N(C)CC5CCC5)C[C@H](C(=O)O)C4)cn3)c2COC(=O)N(C)C2CCCC2)C[C@H](C(=O)O)C1
• InChI: InChI=1S/C74H95N15O15/c1-43-64(103-54-22-14-19-50(33-54)69(90)91)27-26-60(77-43)68-63(41-99-72(96)84(4)37-46-15-13-16-46)89(83-80-68)38-47-29-51(70(92)93)34-56(31-47)102-55-23-24-58(75-36-55)66-62(42-101-74(98)86(6)53-20-11-12-21-53)88(82-79-66)39-48-30-52(71(94)95)35-57(32-48)104-65-28-25-59(76-44(65)2)67-61(87(7)81-78-67)40-100-73(97)85(5)45(3)49-17-9-8-10-18-49/h8-10,17-18,23-28,36,45-48,50-54,56-57,72,96H,11-16,19-22,29-35,37-42H2,1-7H3,(H,90,91)(H,92,93)(H,94,95)/t45-,47?,48?,50-,51+,52+,54-,56+,57+,72?/m1/s1
• InChIKey: QZRGRVGMFCGXGQ-SILKUAHPSA-N
• XLogP: 10.09
• TPSA: 362.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.66
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 146579042) is trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COC(=O)N(C)[C@H](C)c2ccccc2)ccc1O[C@H]1CC(Cn2nnc(-c3ccc(O[C@H]4CC(Cn5nnc(-c6ccc(O[C@@H]7CCC[C@@H](C(=O)O)C7)c(C)n6)c5COC(O)N(C)CC5CCC5)C[C@H](C(=O)O)C4)cn3)c2COC(=O)N(C)C2CCCC2)C[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is QZRGRVGMFCGXGQ-SILKUAHPSA-N. The full InChI is InChI=1S/C74H95N15O15/c1-43-64(103-54-22-14-19-50(33-54)69(90)91)27-26-60(77-43)68-63(41-99-72(96)84(4)37-46-15-13-16-46)89(83-80-68)38-47-29-51(70(92)93)34-56(31-47)102-55-23-24-58(75-36-55)66-62(42-101-74(98)86(6)53-20-11-12-21-53)88(82-79-66)39-48-30-52(71(94)95)35-57(32-48)104-65-28-25-59(76-44(65)2)67-61(87(7)81-78-67)40-100-73(97)85(5)45(3)49-17-9-8-10-18-49/h8-10,17-18,23-28,36,45-48,50-54,56-57,72,96H,11-16,19-22,29-35,37-42H2,1-7H3,(H,90,91)(H,92,93)(H,94,95)/t45-,47?,48?,50-,51+,52+,54-,56+,57+,72?/m1/s1.

What are the key properties of trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 1434.66 g/mol, XLogP of 10.09, 29 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,5S)-3-[[4-[5-[(1R,3R)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[cyclobutylmethyl(methyl)amino]-hydroxymethoxy]methyl]triazol-1-yl]methyl]-5-[[6-[1-[[(3S,5S)-3-carboxy-5-[[2-methyl-6-[1-methyl-5-[[methyl-[(1R)-1-phenylethyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146579042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).