ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate

C60H74N2O13 — CID 23628387

About ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate

ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate (PubChem CID 23628387) has the molecular formula C60H74N2O13 and a molecular weight of 1031.25 g/mol. Its IUPAC name is ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate
• PubChem CID: 23628387
• Molecular Formula: C60H74N2O13
• Molecular Weight: 1031.25 g/mol
• Exact Mass: 1030.52
• IUPAC Name: ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate
• SMILES: COC(=O)[C@H](Cc1nc(C)c(C(=O)OC(C)(C)C)c(C[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C60H74N2O13/c1-39-49(55(64)73-58(2,3)4)44(50(56(65)74-59(5,6)7)45(61-39)33-46(54(63)67-11)62-57(66)75-60(8,9)10)32-47-51(69-35-41-26-18-13-19-27-41)53(71-37-43-30-22-15-23-31-43)52(70-36-42-28-20-14-21-29-42)48(72-47)38-68-34-40-24-16-12-17-25-40/h12-31,46-48,51-53H,32-38H2,1-11H3,(H,62,66)/t46-,47+,48+,51-,52-,53+/m0/s1
• InChIKey: FPUWUBUTTKPOBN-YRKCZYERSA-N
• XLogP: 10.19
• TPSA: 176.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.25
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate?

The IUPAC name of ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate (CID 23628387) is ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate?

The canonical SMILES for ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate is COC(=O)[C@H](Cc1nc(C)c(C(=O)OC(C)(C)C)c(C[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate?

The InChIKey is FPUWUBUTTKPOBN-YRKCZYERSA-N. The full InChI is InChI=1S/C60H74N2O13/c1-39-49(55(64)73-58(2,3)4)44(50(56(65)74-59(5,6)7)45(61-39)33-46(54(63)67-11)62-57(66)75-60(8,9)10)32-47-51(69-35-41-26-18-13-19-27-41)53(71-37-43-30-22-15-23-31-43)52(70-36-42-28-20-14-21-29-42)48(72-47)38-68-34-40-24-16-12-17-25-40/h12-31,46-48,51-53H,32-38H2,1-11H3,(H,62,66)/t46-,47+,48+,51-,52-,53+/m0/s1.

What are the key properties of ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate?

ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate has a molecular weight of 1031.25 g/mol, XLogP of 10.19, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 23628387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).