tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H42N4O7 — CID 86705228

IUPACtert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C26H42N4O7/c1-16-14-29(15-17(20(16)31)28-21(32)35-24(2,3)4)18-11-12-27-13-19(18)30(22(33)36-25(5,6)7)23(34)37-26(8,9)10/h11-13,16-17,20,31H,14-15H2,1-10H3,(H,28,32)/t16-,17+,20+/m0/s1
InChIKeyANVLFICTZQDHSP-SQGPQFPESA-N
MW522.64 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 86705228) has the molecular formula C26H42N4O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID86705228
Molecular FormulaC26H42N4O7
Molecular Weight522.64 g/mol
Exact Mass522.31
IUPAC Nametert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C26H42N4O7/c1-16-14-29(15-17(20(16)31)28-21(32)35-24(2,3)4)18-11-12-27-13-19(18)30(22(33)36-25(5,6)7)23(34)37-26(8,9)10/h11-13,16-17,20,31H,14-15H2,1-10H3,(H,28,32)/t16-,17+,20+/m0/s1
InChIKeyANVLFICTZQDHSP-SQGPQFPESA-N
XLogP4.47
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 86705228) is tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@H]1CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ANVLFICTZQDHSP-SQGPQFPESA-N. The full InChI is InChI=1S/C26H42N4O7/c1-16-14-29(15-17(20(16)31)28-21(32)35-24(2,3)4)18-11-12-27-13-19(18)30(22(33)36-25(5,6)7)23(34)37-26(8,9)10/h11-13,16-17,20,31H,14-15H2,1-10H3,(H,28,32)/t16-,17+,20+/m0/s1.
What are the key properties of tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 522.64 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3S,4R,5R)-4-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 86705228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).