(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

C95H157Cl3N18O26 — CID 157207060

About (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

(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 (PubChem CID 157207060) has the molecular formula C95H157Cl3N18O26 and a molecular weight of 2073.76 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157207060
• Molecular Formula: C95H157Cl3N18O26
• Molecular Weight: 2073.76 g/mol
• Exact Mass: 2071.06
• IUPAC Name: (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
• SMILES: CCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(N)C(O)[C@H](O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(=O)[C@H](O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.Cl.Cl.Cl
• InChI: InChI=1S/2C23H36N4O6.C18H30N4O4.C18H28N4O4.C13H24N2O6.3ClH/c2*1-7-11-16(25-22(32)33-23(2,3)4)19(29)20(30)24-14-17(28)26-18(21(31)27(5)6)15-12-9-8-10-13-15;2*1-4-8-13(19)16(24)17(25)20-11-14(23)21-15(18(26)22(2)3)12-9-6-5-7-10-12;1-5-6-8(15-12(20)21-13(2,3)4)10(18)11(19)14-7-9(16)17;;;/h8-10,12-13,16,18,20,24,30H,7,11,14H2,1-6H3,(H,25,32)(H,26,28);8-10,12-13,16,18-19,29H,7,11,14H2,1-6H3,(H,24,30)(H,25,32)(H,26,28);5-7,9-10,13,15-17,20,24-25H,4,8,11,19H2,1-3H3,(H,21,23);5-7,9-10,13,15,17,20,25H,4,8,11,19H2,1-3H3,(H,21,23);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);3*1H/t16?,18-,20-;16?,18-,19?;13?,15-,16?,17-;13?,15-,17-;;;;/m0000..../s1
• InChIKey: YRCQLMGCBLYKSS-NGJHQTTJSA-N
• XLogP: 2.58
• TPSA: 651.78 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.76
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCC(N)C(=O)[C@H](O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(N)C(O)[C@H](O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(=O)[C@H](O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.Cl.Cl.Cl.

What is the InChIKey of (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?

The InChIKey is YRCQLMGCBLYKSS-NGJHQTTJSA-N. The full InChI is InChI=1S/2C23H36N4O6.C18H30N4O4.C18H28N4O4.C13H24N2O6.3ClH/c2*1-7-11-16(25-22(32)33-23(2,3)4)19(29)20(30)24-14-17(28)26-18(21(31)27(5)6)15-12-9-8-10-13-15;2*1-4-8-13(19)16(24)17(25)20-11-14(23)21-15(18(26)22(2)3)12-9-6-5-7-10-12;1-5-6-8(15-12(20)21-13(2,3)4)10(18)11(19)14-7-9(16)17;;;/h8-10,12-13,16,18,20,24,30H,7,11,14H2,1-6H3,(H,25,32)(H,26,28);8-10,12-13,16,18-19,29H,7,11,14H2,1-6H3,(H,24,30)(H,25,32)(H,26,28);5-7,9-10,13,15-17,20,24-25H,4,8,11,19H2,1-3H3,(H,21,23);5-7,9-10,13,15,17,20,25H,4,8,11,19H2,1-3H3,(H,21,23);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);3*1H/t16?,18-,20-;16?,18-,19?;13?,15-,16?,17-;13?,15-,17-;;;;/m0000..../s1.

What are the key properties of (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?

(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 has a molecular weight of 2073.76 g/mol, XLogP of 2.58, 48 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157207060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).