[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate

C27H44N4O9S — CID 90015132

IUPAC[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
SMILESCC1CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1OS(C)(=O)=O
InChIInChI=1S/C27H44N4O9S/c1-17-15-30(16-18(21(17)40-41(11,35)36)29-22(32)37-25(2,3)4)19-12-13-28-14-20(19)31(23(33)38-26(5,6)7)24(34)39-27(8,9)10/h12-14,17-18,21H,15-16H2,1-11H3,(H,29,32)
InChIKeyBHGWOUDHUJBVQZ-UHFFFAOYSA-N
MW600.74 g/mol
LogP4.45
Rot. Bonds5

About [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate

[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate (PubChem CID 90015132) has the molecular formula C27H44N4O9S and a molecular weight of 600.74 g/mol. Its IUPAC name is [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
PubChem CID90015132
Molecular FormulaC27H44N4O9S
Molecular Weight600.74 g/mol
Exact Mass600.28
IUPAC Name[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
SMILESCC1CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1OS(C)(=O)=O
InChIInChI=1S/C27H44N4O9S/c1-17-15-30(16-18(21(17)40-41(11,35)36)29-22(32)37-25(2,3)4)19-12-13-28-14-20(19)31(23(33)38-26(5,6)7)24(34)39-27(8,9)10/h12-14,17-18,21H,15-16H2,1-11H3,(H,29,32)
InChIKeyBHGWOUDHUJBVQZ-UHFFFAOYSA-N
XLogP4.45
TPSA153.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86705227
tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86726959
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[4-[(3S,5R)-3,5-dimethyl-4-(methylamino)piperidin-1-yl]-3-pyridinyl]carbamate;methane
CID 158140045
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate
CID 90056226
tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate
CID 123745962
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 140763602
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
CID 89152155

Frequently Asked Questions

What is the IUPAC name of [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate (CID 90015132) is [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate is CC1CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1OS(C)(=O)=O.
What is the InChIKey of [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?
The InChIKey is BHGWOUDHUJBVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O9S/c1-17-15-30(16-18(21(17)40-41(11,35)36)29-22(32)37-25(2,3)4)19-12-13-28-14-20(19)31(23(33)38-26(5,6)7)24(34)39-27(8,9)10/h12-14,17-18,21H,15-16H2,1-11H3,(H,29,32).
What are the key properties of [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?
[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate has a molecular weight of 600.74 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 90015132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).