2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate

C118H133N21O33 — CID 158067064

About 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate

2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 158067064) has the molecular formula C118H133N21O33 and a molecular weight of 2373.48 g/mol. Its IUPAC name is 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 158067064
• Molecular Formula: C118H133N21O33
• Molecular Weight: 2373.48 g/mol
• Exact Mass: 2371.94
• IUPAC Name: 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CC[C@]1(OC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(CC(=O)c2ccc(CCc3cnc4c(=O)[nH]c(N)nc4n3)cc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@]1(OC(=O)CNC(=O)CCC(=O)ON2C(=O)CCC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.NCCCOCCOCCOCCCNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O
• InChI: InChI=1S/C57H64N10O15.C31H43N7O8.C30H26N4O10/c1-2-57(41-29-43-49-38(27-36-7-3-4-8-42(36)64-49)32-67(43)53(74)40(41)33-81-55(57)77)82-48(72)31-61-47(71)18-17-46(70)60-20-6-22-79-24-26-80-25-23-78-21-5-19-59-45(69)16-14-37(54(75)76)28-44(68)35-12-9-34(10-13-35)11-15-39-30-62-50-51(63-39)65-56(58)66-52(50)73;32-11-1-13-44-15-17-46-18-16-45-14-2-12-34-26(40)10-8-23(30(42)43)19-25(39)22-6-3-21(4-7-22)5-9-24-20-35-27-28(36-24)37-31(33)38-29(27)41;1-2-30(43-26(39)13-31-22(35)7-10-25(38)44-34-23(36)8-9-24(34)37)19-12-21-27-17(11-16-5-3-4-6-20(16)32-27)14-33(21)28(40)18(19)15-42-29(30)41/h3-4,7-10,12-13,27,29-30,37H,2,5-6,11,14-26,28,31-33H2,1H3,(H,59,69)(H,60,70)(H,61,71)(H,75,76)(H3,58,63,65,66,73);3-4,6-7,20,23H,1-2,5,8-19,32H2,(H,34,40)(H,42,43)(H3,33,36,37,38,41);3-6,11-12H,2,7-10,13-15H2,1H3,(H,31,35)/t37?,57-;;30-/m1.1/s1
• InChIKey: FLIYBESBMAXTIL-ZFLKBSEKSA-N
• XLogP: 4.91
• TPSA: 769.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 62
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2373.48
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 158067064) is 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate is CC[C@]1(OC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(CC(=O)c2ccc(CCc3cnc4c(=O)[nH]c(N)nc4n3)cc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@]1(OC(=O)CNC(=O)CCC(=O)ON2C(=O)CCC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.NCCCOCCOCCOCCCNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O.

What is the InChIKey of 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is FLIYBESBMAXTIL-ZFLKBSEKSA-N. The full InChI is InChI=1S/C57H64N10O15.C31H43N7O8.C30H26N4O10/c1-2-57(41-29-43-49-38(27-36-7-3-4-8-42(36)64-49)32-67(43)53(74)40(41)33-81-55(57)77)82-48(72)31-61-47(71)18-17-46(70)60-20-6-22-79-24-26-80-25-23-78-21-5-19-59-45(69)16-14-37(54(75)76)28-44(68)35-12-9-34(10-13-35)11-15-39-30-62-50-51(63-39)65-56(58)66-52(50)73;32-11-1-13-44-15-17-46-18-16-45-14-2-12-34-26(40)10-8-23(30(42)43)19-25(39)22-6-3-21(4-7-22)5-9-24-20-35-27-28(36-24)37-31(33)38-29(27)41;1-2-30(43-26(39)13-31-22(35)7-10-25(38)44-34-23(36)8-9-24(34)37)19-12-21-27-17(11-16-5-3-4-6-20(16)32-27)14-33(21)28(40)18(19)15-42-29(30)41/h3-4,7-10,12-13,27,29-30,37H,2,5-6,11,14-26,28,31-33H2,1H3,(H,59,69)(H,60,70)(H,61,71)(H,75,76)(H3,58,63,65,66,73);3-4,6-7,20,23H,1-2,5,8-19,32H2,(H,34,40)(H,42,43)(H3,33,36,37,38,41);3-6,11-12H,2,7-10,13-15H2,1H3,(H,31,35)/t37?,57-;;30-/m1.1/s1.

What are the key properties of 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate?

2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 2373.48 g/mol, XLogP of 4.91, 62 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-[3-[2-[2-[3-[[4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 158067064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).