bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride

C93H149Cl2N17O24 — CID 161120111

IUPACbis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride
SMILESCCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.CCCC(NC(=O)OC(C)(C)C)C(O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.Cl.Cl.OOn1nnc2ccccc21
InChIInChI=1S/C21H35N3O5.C21H33N3O5.2C16H25N3O3.C13H24N2O6.C6H5N3O2.2ClH/c2*1-6-10-16(24-20(28)29-21(3,4)5)18(26)19(27)22-13-17(25)23-14(2)15-11-8-7-9-12-15;2*1-3-7-13(17)15(21)16(22)18-10-14(20)19-11(2)12-8-5-4-6-9-12;1-5-6-8(15-12(20)21-13(2,3)4)10(18)11(19)14-7-9(16)17;10-11-9-6-4-2-1-3-5(6)7-8-9;;/h7-9,11-12,14,16,18-19,22,26-27H,6,10,13H2,1-5H3,(H,23,25)(H,24,28);7-9,11-12,14,16,19,22,27H,6,10,13H2,1-5H3,(H,23,25)(H,24,28);2*4-6,8-9,11,13,16,18,22H,3,7,10,17H2,1-2H3,(H,19,20);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);1-4,10H;2*1H/t14-,16?,18?,19+;14-,16?,19+;2*11-,13?,16+;;;;/m1111..../s1
InChIKeyKHAJBIOOEUQBST-NZWYQHBXSA-N
MW1960.22 g/mol
LogP6.22
Rot. Bonds46

About bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride

bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride (PubChem CID 161120111) has the molecular formula C93H149Cl2N17O24 and a molecular weight of 1960.22 g/mol. Its IUPAC name is bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride.

Molecular Properties

Compound Namebis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride
PubChem CID161120111
Molecular FormulaC93H149Cl2N17O24
Molecular Weight1960.22 g/mol
Exact Mass1958.03
IUPAC Namebis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride
SMILESCCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.CCCC(NC(=O)OC(C)(C)C)C(O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.Cl.Cl.OOn1nnc2ccccc21
InChIInChI=1S/C21H35N3O5.C21H33N3O5.2C16H25N3O3.C13H24N2O6.C6H5N3O2.2ClH/c2*1-6-10-16(24-20(28)29-21(3,4)5)18(26)19(27)22-13-17(25)23-14(2)15-11-8-7-9-12-15;2*1-3-7-13(17)15(21)16(22)18-10-14(20)19-11(2)12-8-5-4-6-9-12;1-5-6-8(15-12(20)21-13(2,3)4)10(18)11(19)14-7-9(16)17;10-11-9-6-4-2-1-3-5(6)7-8-9;;/h7-9,11-12,14,16,18-19,22,26-27H,6,10,13H2,1-5H3,(H,23,25)(H,24,28);7-9,11-12,14,16,19,22,27H,6,10,13H2,1-5H3,(H,23,25)(H,24,28);2*4-6,8-9,11,13,16,18,22H,3,7,10,17H2,1-2H3,(H,19,20);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);1-4,10H;2*1H/t14-,16?,18?,19+;14-,16?,19+;2*11-,13?,16+;;;;/m1111..../s1
InChIKeyKHAJBIOOEUQBST-NZWYQHBXSA-N
XLogP6.22
TPSA630.71 Ų
H-Bond Donors22
H-Bond Acceptors32
Rotatable Bonds46
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001960.22
LogP ≤ 56.22
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(1S)-3-amino-1,2-dihydroxyhexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;(2S)-2-[[2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxohexan-3-yl]carbamate;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;trihydrochloride
CID 157207060
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 91149969
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;methane
CID 160791031
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
CID 160707930
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353
3-amino-2-hydroxy-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;3-amino-2-oxo-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;3-methyl-2-oxo-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide
CID 91486659
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
CID 68554414
sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
CID 23678679

Frequently Asked Questions

What is the IUPAC name of bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride?
The IUPAC name of bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride (CID 161120111) is bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride.
What is the SMILES notation for bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride?
The canonical SMILES for bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride is CCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(=O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.CCCC(NC(=O)OC(C)(C)C)C(O)[C@H](O)NCC(=O)N[C@H](C)c1ccccc1.Cl.Cl.OOn1nnc2ccccc21.
What is the InChIKey of bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride?
The InChIKey is KHAJBIOOEUQBST-NZWYQHBXSA-N. The full InChI is InChI=1S/C21H35N3O5.C21H33N3O5.2C16H25N3O3.C13H24N2O6.C6H5N3O2.2ClH/c2*1-6-10-16(24-20(28)29-21(3,4)5)18(26)19(27)22-13-17(25)23-14(2)15-11-8-7-9-12-15;2*1-3-7-13(17)15(21)16(22)18-10-14(20)19-11(2)12-8-5-4-6-9-12;1-5-6-8(15-12(20)21-13(2,3)4)10(18)11(19)14-7-9(16)17;10-11-9-6-4-2-1-3-5(6)7-8-9;;/h7-9,11-12,14,16,18-19,22,26-27H,6,10,13H2,1-5H3,(H,23,25)(H,24,28);7-9,11-12,14,16,19,22,27H,6,10,13H2,1-5H3,(H,23,25)(H,24,28);2*4-6,8-9,11,13,16,18,22H,3,7,10,17H2,1-2H3,(H,19,20);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);1-4,10H;2*1H/t14-,16?,18?,19+;14-,16?,19+;2*11-,13?,16+;;;;/m1111..../s1.
What are the key properties of bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride?
bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride has a molecular weight of 1960.22 g/mol, XLogP of 6.22, 46 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]-N-[(1R)-1-phenylethyl]acetamide);tert-butyl N-[(1S)-1,2-dihydroxy-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;tert-butyl N-[(1S)-1-hydroxy-2-oxo-1-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]hexan-3-yl]carbamate;1-hydroperoxybenzotriazole;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 161120111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).