tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane

C24H40N4O5 — CID 160672089

IUPACtert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
InChIInChI=1S/C23H36N4O5.CH4/c1-23(2,3)32-22(31)25-12-6-4-5-9-18(28)26-19(21(30)27-15-7-8-16-27)20(29)17-10-13-24-14-11-17;/h10-11,13-14,19-20,29H,4-9,12,15-16H2,1-3H3,(H,25,31)(H,26,28);1H4/t19-,20+;/m1./s1
InChIKeyRNBAAHCXOONGHG-FDOHDBATSA-N
MW464.61 g/mol
LogP2.94
Rot. Bonds10

About tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane

tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane (PubChem CID 160672089) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane
PubChem CID160672089
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC Nametert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
InChIInChI=1S/C23H36N4O5.CH4/c1-23(2,3)32-22(31)25-12-6-4-5-9-18(28)26-19(21(30)27-15-7-8-16-27)20(29)17-10-13-24-14-11-17;/h10-11,13-14,19-20,29H,4-9,12,15-16H2,1-3H3,(H,25,31)(H,26,28);1H4/t19-,20+;/m1./s1
InChIKeyRNBAAHCXOONGHG-FDOHDBATSA-N
XLogP2.94
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane with MolForge

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Related Compounds

N-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]decanamide;methane
CID 159961798
tert-butyl N-(1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl)carbamate;hydrochloride
CID 141300138
N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide
CID 25008340
N-[(2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 70894299
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864496
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]hexanamide
CID 58017373
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane?
The IUPAC name of tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane (CID 160672089) is tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane is C.CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1.
What is the InChIKey of tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane?
The InChIKey is RNBAAHCXOONGHG-FDOHDBATSA-N. The full InChI is InChI=1S/C23H36N4O5.CH4/c1-23(2,3)32-22(31)25-12-6-4-5-9-18(28)26-19(21(30)27-15-7-8-16-27)20(29)17-10-13-24-14-11-17;/h10-11,13-14,19-20,29H,4-9,12,15-16H2,1-3H3,(H,25,31)(H,26,28);1H4/t19-,20+;/m1./s1.
What are the key properties of tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane?
tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane has a molecular weight of 464.61 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane is sourced from PubChem (CID 160672089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).