tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine

C37H73N5O9 — CID 123609810

IUPACtert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)CN1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)CN1CCOCC1
InChIInChI=1S/C19H36N2O4.C11H21NO4.C7H16N2O/c1-7-15(3)17(20-18(23)25-19(4,5)6)16(22)12-14(2)13-21-8-10-24-11-9-21;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-7(8)6-9-2-4-10-5-3-9/h14-15,17H,7-13H2,1-6H3,(H,20,23);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);7H,2-6,8H2,1H3/t14-,15+,17+;7-,8-;7-/m100/s1
InChIKeyJCKIKKIXKMQLNC-ZGSNSJDDSA-N
MW732.02 g/mol
LogP4.53
Rot. Bonds14

About tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine

tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine (PubChem CID 123609810) has the molecular formula C37H73N5O9 and a molecular weight of 732.02 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine
PubChem CID123609810
Molecular FormulaC37H73N5O9
Molecular Weight732.02 g/mol
Exact Mass731.54
IUPAC Nametert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)CN1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)CN1CCOCC1
InChIInChI=1S/C19H36N2O4.C11H21NO4.C7H16N2O/c1-7-15(3)17(20-18(23)25-19(4,5)6)16(22)12-14(2)13-21-8-10-24-11-9-21;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-7(8)6-9-2-4-10-5-3-9/h14-15,17H,7-13H2,1-6H3,(H,20,23);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);7H,2-6,8H2,1H3/t14-,15+,17+;7-,8-;7-/m100/s1
InChIKeyJCKIKKIXKMQLNC-ZGSNSJDDSA-N
XLogP4.53
TPSA181.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.02
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 56678377
4-[3-[[2-[(4-Ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid
CID 69947855
4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid
CID 69950375
4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylic acid;hydrochloride
CID 70237642
(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123409710
tert-Butyl 4-{3-{[(2-{[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino}-2-oxoethyl)amino]carbonyl}-5-[1-(tert-butoxycarbonyl)-4-piperidyl]pentyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 131723059
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
CID 159336559
(2R)-2-amino-2-cyclopropylacetic acid;(1R)-1-amino-1-cyclopropylpentan-2-one;tert-butyl N-[(1R)-1-cyclopropyl-2-oxopentyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(carbon dioxide);(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-cyclopropylpiperazine;(3R)-3-cyclopropylpiperazine-2,5-dione;ethanamine;2-methylpropyl acetate
CID 159503239
tert-butyl N-(3-methylbutyl)carbamate;tert-butyl 6-methylheptanoate;tert-butyl N-methyl-N-(3-methylbutyl)carbamate;N,N-diethyl-2-methylpropan-1-amine;N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-2-[methyl(2-methylpropyl)amino]acetamide;2,3-dimethylbutane;N,N-dimethyl-2-[2-methylpropyl(propyl)amino]acetamide;1-(4-ethylpiperidin-1-yl)-2-[methyl(2-methylpropyl)amino]ethanone;2-[2-methoxyethyl(2-methylpropyl)amino]-N,N-dimethylacetamide;6-methylheptanoic acid;N-methyl-2-[methyl(2-methylpropyl)amino]-N-(4-methyl-2-oxopentyl)acetamide;2-[methyl(2-methylpropyl)amino]-N-propan-2-ylacetamide;N-methyl-2-[2-methylpropyl(propyl)amino]acetamide;2-methylpentane;2-[2-methylpropyl(propyl)amino]-N-propylacetamide;N,N,2-trimethylpropan-1-amine
CID 159507266
H-Ile-Gly-morpholide.Boc-Ile-Gly-morpholide.H-Gly-morpholide.Boc-Ile-OH.HCl
CID 160075342
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
CID 160181966
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-yl-2-oxoethyl)pentanamide;2-amino-1-morpholin-4-ylethanone;tert-butyl N-[(2S,3S)-3-methyl-1-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
CID 160530443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine?
The IUPAC name of tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine (CID 123609810) is tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine.
What is the SMILES notation for tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine?
The canonical SMILES for tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)CN1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)CN1CCOCC1.
What is the InChIKey of tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine?
The InChIKey is JCKIKKIXKMQLNC-ZGSNSJDDSA-N. The full InChI is InChI=1S/C19H36N2O4.C11H21NO4.C7H16N2O/c1-7-15(3)17(20-18(23)25-19(4,5)6)16(22)12-14(2)13-21-8-10-24-11-9-21;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-7(8)6-9-2-4-10-5-3-9/h14-15,17H,7-13H2,1-6H3,(H,20,23);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);7H,2-6,8H2,1H3/t14-,15+,17+;7-,8-;7-/m100/s1.
What are the key properties of tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine?
tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine has a molecular weight of 732.02 g/mol, XLogP of 4.53, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine is sourced from PubChem (CID 123609810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).