(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine

C133H182N34O36 — CID 159011739

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine (PubChem CID 159011739) has the molecular formula C133H182N34O36 and a molecular weight of 2833.12 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine
• PubChem CID: 159011739
• Molecular Formula: C133H182N34O36
• Molecular Weight: 2833.12 g/mol
• Exact Mass: 2831.35
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine
• SMILES: CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCCOCCOCCN.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)ON4C(=O)CCC4=O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C1CCC(=O)N1O
• InChI: InChI=1S/C45H68N10O9.2C27H35N7O7.C23H22N8O8.C7H17NO2.C4H5NO3/c1-2-3-13-24-48-45(62)49-25-14-11-9-7-5-4-6-8-10-12-17-38(57)47-26-28-64-30-29-63-27-15-16-36(56)22-23-37(43(60)61)53-41(58)33-18-20-34(21-19-33)50-31-35-32-51-40-39(52-35)42(59)55-44(46)54-40;2*1-2-11-40-13-14-41-12-3-4-20(35)9-10-21(26(38)39)32-24(36)17-5-7-18(8-6-17)29-15-19-16-30-23-22(31-19)25(37)34-27(28)33-23;24-23-29-19-18(21(36)30-23)27-13(10-26-19)9-25-12-3-1-11(2-4-12)20(35)28-14(22(37)38)5-8-17(34)39-31-15(32)6-7-16(31)33;1-2-4-9-6-7-10-5-3-8;6-3-1-2-4(7)5(3)8/h5,7,18-21,32,37,50H,2-4,6,8-17,22-31H2,1H3,(H,47,57)(H,53,58)(H,60,61)(H2,48,49,62)(H3,46,51,54,55,59);2*5-8,16,21,29H,2-4,9-15H2,1H3,(H,32,36)(H,38,39)(H3,28,30,33,34,37);1-4,10,14,25H,5-9H2,(H,28,35)(H,37,38)(H3,24,26,29,30,36);2-8H2,1H3;8H,1-2H2/b7-5-;;;;;/t37-;2*21-;14-;;/m0000../s1
• InChIKey: JSOPXMUFNKJPPR-MFDKXBLISA-N
• XLogP: 7.64
• TPSA: 1046.51 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 53
• Rotatable Bonds: 88
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2833.12
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine (CID 159011739) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine is CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCCOCCOCCN.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)ON4C(=O)CCC4=O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C1CCC(=O)N1O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine?

The InChIKey is JSOPXMUFNKJPPR-MFDKXBLISA-N. The full InChI is InChI=1S/C45H68N10O9.2C27H35N7O7.C23H22N8O8.C7H17NO2.C4H5NO3/c1-2-3-13-24-48-45(62)49-25-14-11-9-7-5-4-6-8-10-12-17-38(57)47-26-28-64-30-29-63-27-15-16-36(56)22-23-37(43(60)61)53-41(58)33-18-20-34(21-19-33)50-31-35-32-51-40-39(52-35)42(59)55-44(46)54-40;2*1-2-11-40-13-14-41-12-3-4-20(35)9-10-21(26(38)39)32-24(36)17-5-7-18(8-6-17)29-15-19-16-30-23-22(31-19)25(37)34-27(28)33-23;24-23-29-19-18(21(36)30-23)27-13(10-26-19)9-25-12-3-1-11(2-4-12)20(35)28-14(22(37)38)5-8-17(34)39-31-15(32)6-7-16(31)33;1-2-4-9-6-7-10-5-3-8;6-3-1-2-4(7)5(3)8/h5,7,18-21,32,37,50H,2-4,6,8-17,22-31H2,1H3,(H,47,57)(H,53,58)(H,60,61)(H2,48,49,62)(H3,46,51,54,55,59);2*5-8,16,21,29H,2-4,9-15H2,1H3,(H,32,36)(H,38,39)(H3,28,30,33,34,37);1-4,10,14,25H,5-9H2,(H,28,35)(H,37,38)(H3,24,26,29,30,36);2-8H2,1H3;8H,1-2H2/b7-5-;;;;;/t37-;2*21-;14-;;/m0000../s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine has a molecular weight of 2833.12 g/mol, XLogP of 7.64, 88 rotatable bonds, 25 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine is sourced from PubChem (CID 159011739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).