tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid

C144H200N12O31 — CID 162232744

About tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid

tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid (PubChem CID 162232744) has the molecular formula C144H200N12O31 and a molecular weight of 2595.24 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
• PubChem CID: 162232744
• Molecular Formula: C144H200N12O31
• Molecular Weight: 2595.24 g/mol
• Exact Mass: 2593.44
• IUPAC Name: tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCC(C)CC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)OC(C)(C)C.CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C49H68N4O10.C45H60N4O10.C28H52N2O6.C22H20N2O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-42(55)51-39(46(58)63-48(4,5)6)25-26-41(54)50-29-43(56)62-32-23-24-38-34(27-32)33(8-2)35-30-53-40(44(35)52-38)28-37-36(45(53)57)31-61-47(59)49(37,60)9-3;1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-39(51)47-36(43(54)55)22-23-38(50)46-26-40(52)59-29-20-21-35-31(24-29)30(5-2)32-27-49-37(41(32)48-35)25-34-33(42(49)53)28-58-44(56)45(34,57)6-3;1-6-7-8-9-10-11-12-13-14-15-16-17-22(2)20-25(32)30-23(27(35)36-28(3,4)5)18-19-24(31)29-21-26(33)34;1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h23-24,27-28,39,60H,7-22,25-26,29-31H2,1-6H3,(H,50,54)(H,51,55);20-21,24-25,36,57H,4-19,22-23,26-28H2,1-3H3,(H,46,50)(H,47,51)(H,54,55);22-23H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34);5-8,25,28H,3-4,9-10H2,1-2H3/t39-,49-;36-,45-;22?,23-;22-/m0000/s1
• InChIKey: ZVQOFLMLGCIMAL-HDFLSNRWSA-N
• XLogP: 22.11
• TPSA: 618.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 71
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2595.24
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

The IUPAC name of tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid (CID 162232744) is tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid.

What is the SMILES notation for tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

The canonical SMILES for tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid is CCCCCCCCCCCCCC(C)CC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)OC(C)(C)C.CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

The InChIKey is ZVQOFLMLGCIMAL-HDFLSNRWSA-N. The full InChI is InChI=1S/C49H68N4O10.C45H60N4O10.C28H52N2O6.C22H20N2O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-42(55)51-39(46(58)63-48(4,5)6)25-26-41(54)50-29-43(56)62-32-23-24-38-34(27-32)33(8-2)35-30-53-40(44(35)52-38)28-37-36(45(53)57)31-61-47(59)49(37,60)9-3;1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-39(51)47-36(43(54)55)22-23-38(50)46-26-40(52)59-29-20-21-35-31(24-29)30(5-2)32-27-49-37(41(32)48-35)25-34-33(42(49)53)28-58-44(56)45(34,57)6-3;1-6-7-8-9-10-11-12-13-14-15-16-17-22(2)20-25(32)30-23(27(35)36-28(3,4)5)18-19-24(31)29-21-26(33)34;1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h23-24,27-28,39,60H,7-22,25-26,29-31H2,1-6H3,(H,50,54)(H,51,55);20-21,24-25,36,57H,4-19,22-23,26-28H2,1-3H3,(H,46,50)(H,47,51)(H,54,55);22-23H,6-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34);5-8,25,28H,3-4,9-10H2,1-2H3/t39-,49-;36-,45-;22?,23-;22-/m0000/s1.

What are the key properties of tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 2595.24 g/mol, XLogP of 22.11, 71 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate;(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(2S)-5-[[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[[(4S)-4-(3-methylhexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 162232744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).