tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate

C40H68N4O6 — CID 54243057

IUPACtert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate
SMILESCCC(CC(O)C(CC)N(Cc1ccccc1)Cc1ccccc1)NC(=O)OC(C)(C)C.CCC(CC(O)C(N)CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O3.C13H28N2O3/c1-6-23(28-26(31)32-27(3,4)5)18-25(30)24(7-2)29(19-21-14-10-8-11-15-21)20-22-16-12-9-13-17-22;1-6-9(8-11(16)10(14)7-2)15-12(17)18-13(3,4)5/h8-17,23-25,30H,6-7,18-20H2,1-5H3,(H,28,31);9-11,16H,6-8,14H2,1-5H3,(H,15,17)
InChIKeyQRIXWOCNLJVMRJ-UHFFFAOYSA-N
MW701.01 g/mol
LogP7.30
Rot. Bonds17

About tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate

tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate (PubChem CID 54243057) has the molecular formula C40H68N4O6 and a molecular weight of 701.01 g/mol. Its IUPAC name is tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate
PubChem CID54243057
Molecular FormulaC40H68N4O6
Molecular Weight701.01 g/mol
Exact Mass700.51
IUPAC Nametert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate
SMILESCCC(CC(O)C(CC)N(Cc1ccccc1)Cc1ccccc1)NC(=O)OC(C)(C)C.CCC(CC(O)C(N)CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O3.C13H28N2O3/c1-6-23(28-26(31)32-27(3,4)5)18-25(30)24(7-2)29(19-21-14-10-8-11-15-21)20-22-16-12-9-13-17-22;1-6-9(8-11(16)10(14)7-2)15-12(17)18-13(3,4)5/h8-17,23-25,30H,6-7,18-20H2,1-5H3,(H,28,31);9-11,16H,6-8,14H2,1-5H3,(H,15,17)
InChIKeyQRIXWOCNLJVMRJ-UHFFFAOYSA-N
XLogP7.30
TPSA146.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
CID 19068494
tert-butyl N-[4-amino-3-[benzyl(propyl)amino]butan-2-yl]carbamate
CID 130834870
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70049294
tert-butyl N-(6-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate
CID 18410258
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate?
The IUPAC name of tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate (CID 54243057) is tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate is CCC(CC(O)C(CC)N(Cc1ccccc1)Cc1ccccc1)NC(=O)OC(C)(C)C.CCC(CC(O)C(N)CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate?
The InChIKey is QRIXWOCNLJVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3.C13H28N2O3/c1-6-23(28-26(31)32-27(3,4)5)18-25(30)24(7-2)29(19-21-14-10-8-11-15-21)20-22-16-12-9-13-17-22;1-6-9(8-11(16)10(14)7-2)15-12(17)18-13(3,4)5/h8-17,23-25,30H,6-7,18-20H2,1-5H3,(H,28,31);9-11,16H,6-8,14H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate?
tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate has a molecular weight of 701.01 g/mol, XLogP of 7.30, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-amino-5-hydroxyoctan-3-yl)carbamate;tert-butyl N-[6-(dibenzylamino)-5-hydroxyoctan-3-yl]carbamate is sourced from PubChem (CID 54243057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).