tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate

C19H35N3O8 — CID 58196356

IUPACtert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)NCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C19H35N3O8/c1-19(2,3)30-18(26)22-11(6-4-7-20)16(25)21-10-12-15-13(23)14(24)17(29-12)28-9-5-8-27-15/h11-15,17,23-24H,4-10,20H2,1-3H3,(H,21,25)(H,22,26)/t11-,12?,13?,14?,15?,17?/m0/s1
InChIKeyBPJKSBLOCAVTEV-PQJKGVAHSA-N
MW433.50 g/mol
LogP-1.01
Rot. Bonds7

About tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 58196356) has the molecular formula C19H35N3O8 and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate
PubChem CID58196356
Molecular FormulaC19H35N3O8
Molecular Weight433.50 g/mol
Exact Mass433.24
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)NCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C19H35N3O8/c1-19(2,3)30-18(26)22-11(6-4-7-20)16(25)21-10-12-15-13(23)14(24)17(29-12)28-9-5-8-27-15/h11-15,17,23-24H,4-10,20H2,1-3H3,(H,21,25)(H,22,26)/t11-,12?,13?,14?,15?,17?/m0/s1
InChIKeyBPJKSBLOCAVTEV-PQJKGVAHSA-N
XLogP-1.01
TPSA161.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

5-amino-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]pentanamide
CID 59343141
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140884200
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate (CID 58196356) is tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)NCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is BPJKSBLOCAVTEV-PQJKGVAHSA-N. The full InChI is InChI=1S/C19H35N3O8/c1-19(2,3)30-18(26)22-11(6-4-7-20)16(25)21-10-12-15-13(23)14(24)17(29-12)28-9-5-8-27-15/h11-15,17,23-24H,4-10,20H2,1-3H3,(H,21,25)(H,22,26)/t11-,12?,13?,14?,15?,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 433.50 g/mol, XLogP of -1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58196356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).