benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride

C117H159ClN12O28 — CID 161445193

About benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride

benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride (PubChem CID 161445193) has the molecular formula C117H159ClN12O28 and a molecular weight of 2218.07 g/mol. Its IUPAC name is benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride.

Molecular Properties

• Compound Name: benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride
• PubChem CID: 161445193
• Molecular Formula: C117H159ClN12O28
• Molecular Weight: 2218.07 g/mol
• Exact Mass: 2216.11
• IUPAC Name: benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride
• SMILES: CCCC(N)C(O)C(=O)NCC(=O)OCc1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(O)C(=O)NCC(=O)OCc1ccccc1.Cl.O=C1Cc2cccc(c2)OCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1.[H][2H]
• InChI: InChI=1S/C39H52N4O9.C39H50N4O9.C24H32N2O6.C15H22N2O4.ClH.H2/c2*1-2-11-31(36(46)38(48)40-23-34(45)52-25-26-12-5-3-6-13-26)41-37(47)32-22-30-24-43(32)39(49)35(28-15-7-4-8-16-28)42-33(44)21-27-14-9-17-29(20-27)50-18-10-19-51-30;27-21-13-16-6-4-9-18(12-16)31-10-5-11-32-19-14-20(24(29)30)26(15-19)23(28)22(25-21)17-7-2-1-3-8-17;1-2-6-12(16)14(19)15(20)17-9-13(18)21-10-11-7-4-3-5-8-11;;/h3,5-6,9,12-14,17,20,28,30-32,35-36,46H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44);3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44);4,6,9,12,17,19-20,22H,1-3,5,7-8,10-11,13-15H2,(H,25,27)(H,29,30);3-5,7-8,12,14,19H,2,6,9-10,16H2,1H3,(H,17,20);2*1H/t30-,31?,32+,35+,36?;30-,31?,32+,35+;19-,20+,22+;;;/m111.../s1/i;;;;;1+1
• InChIKey: MILKQJMIXWHBHS-JAPJDDJPSA-N
• XLogP: 8.49
• TPSA: 548.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.07
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride?

The IUPAC name of benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride (CID 161445193) is benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride.

What is the SMILES notation for benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride?

The canonical SMILES for benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride is CCCC(N)C(O)C(=O)NCC(=O)OCc1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(O)C(=O)NCC(=O)OCc1ccccc1.Cl.O=C1Cc2cccc(c2)OCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1.[H][2H].

What is the InChIKey of benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride?

The InChIKey is MILKQJMIXWHBHS-JAPJDDJPSA-N. The full InChI is InChI=1S/C39H52N4O9.C39H50N4O9.C24H32N2O6.C15H22N2O4.ClH.H2/c2*1-2-11-31(36(46)38(48)40-23-34(45)52-25-26-12-5-3-6-13-26)41-37(47)32-22-30-24-43(32)39(49)35(28-15-7-4-8-16-28)42-33(44)21-27-14-9-17-29(20-27)50-18-10-19-51-30;27-21-13-16-6-4-9-18(12-16)31-10-5-11-32-19-14-20(24(29)30)26(15-19)23(28)22(25-21)17-7-2-1-3-8-17;1-2-6-12(16)14(19)15(20)17-9-13(18)21-10-11-7-4-3-5-8-11;;/h3,5-6,9,12-14,17,20,28,30-32,35-36,46H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44);3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44);4,6,9,12,17,19-20,22H,1-3,5,7-8,10-11,13-15H2,(H,25,27)(H,29,30);3-5,7-8,12,14,19H,2,6,9-10,16H2,1H3,(H,17,20);2*1H/t30-,31?,32+,35+,36?;30-,31?,32+,35+;19-,20+,22+;;;/m111.../s1/i;;;;;1+1.

What are the key properties of benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride?

benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride has a molecular weight of 2218.07 g/mol, XLogP of 8.49, 32 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-hydroxyhexanoyl]amino]acetate;benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate;(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;deuterium monohydride;hydrochloride is sourced from PubChem (CID 161445193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).