tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate

C18H36N4O6 — CID 10341184

IUPACtert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C[C@@H](C[C@@H](O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O6/c1-17(2,3)27-15(25)21-8-7-20-14(24)10-12(9-13(23)11-19)22-16(26)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t12-,13-/m1/s1
InChIKeyCYUULQZVODMDSE-CHWSQXEVSA-N
MW404.51 g/mol
LogP0.62
Rot. Bonds9

About tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate

tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate (PubChem CID 10341184) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
PubChem CID10341184
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Nametert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C[C@@H](C[C@@H](O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O6/c1-17(2,3)27-15(25)21-8-7-20-14(24)10-12(9-13(23)11-19)22-16(26)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t12-,13-/m1/s1
InChIKeyCYUULQZVODMDSE-CHWSQXEVSA-N
XLogP0.62
TPSA152.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 86629834
tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate
CID 10432795
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(2R,4S)-1-amino-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 176716897
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 141144922
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate
CID 87121346
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate (CID 10341184) is tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)C[C@@H](C[C@@H](O)CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate?
The InChIKey is CYUULQZVODMDSE-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H36N4O6/c1-17(2,3)27-15(25)21-8-7-20-14(24)10-12(9-13(23)11-19)22-16(26)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t12-,13-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate?
tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 10341184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).