(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)

C82H99N11O25Y2 — CID 165075898

IUPAC(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)
SMILESNCCCCCCNC(=O)/C=C/c1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O.O=C(/C=C/c1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCCNC(=O)CC(=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.O=C(CC(=O)ON1C(=O)CCC1=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.[Y].[Y]
InChIInChI=1S/C39H47N5O11.C24H22N2O8.C19H30N4O6.2Y/c45-22-26-19-35(55-32(26)23-46)44-21-25(37(50)43-38(44)51)13-14-33(47)40-15-7-1-2-8-16-41-34(48)20-36(49)53-18-17-42-39(52)54-24-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31;27-20-9-10-21(28)26(20)34-23(30)13-22(29)32-12-11-25-24(31)33-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;20-7-3-1-2-4-8-21-16(26)6-5-13-10-23(19(28)22-18(13)27)17-9-14(11-24)15(12-25)29-17;;/h3-6,9-14,21,26,31-32,35,45-46H,1-2,7-8,15-20,22-24H2,(H,40,47)(H,41,48)(H,42,52)(H,43,50,51);1-8,19H,9-14H2,(H,25,31);5-6,10,14-15,17,24-25H,1-4,7-9,11-12,20H2,(H,21,26)(H,22,27,28);;/b14-13+;;6-5+;;/t26-,32-,35-;;14-,15-,17-;;/m1.1../s1
InChIKeyIGCNUYWOHSPXMN-QTLPFNPMSA-N
MW1816.56 g/mol
LogP2.84
Rot. Bonds38

About (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)

(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium) (PubChem CID 165075898) has the molecular formula C82H99N11O25Y2 and a molecular weight of 1816.56 g/mol. Its IUPAC name is (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium).

Molecular Properties

Compound Name(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)
PubChem CID165075898
Molecular FormulaC82H99N11O25Y2
Molecular Weight1816.56 g/mol
Exact Mass1815.49
IUPAC Name(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)
SMILESNCCCCCCNC(=O)/C=C/c1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O.O=C(/C=C/c1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCCNC(=O)CC(=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.O=C(CC(=O)ON1C(=O)CCC1=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.[Y].[Y]
InChIInChI=1S/C39H47N5O11.C24H22N2O8.C19H30N4O6.2Y/c45-22-26-19-35(55-32(26)23-46)44-21-25(37(50)43-38(44)51)13-14-33(47)40-15-7-1-2-8-16-41-34(48)20-36(49)53-18-17-42-39(52)54-24-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31;27-20-9-10-21(28)26(20)34-23(30)13-22(29)32-12-11-25-24(31)33-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;20-7-3-1-2-4-8-21-16(26)6-5-13-10-23(19(28)22-18(13)27)17-9-14(11-24)15(12-25)29-17;;/h3-6,9-14,21,26,31-32,35,45-46H,1-2,7-8,15-20,22-24H2,(H,40,47)(H,41,48)(H,42,52)(H,43,50,51);1-8,19H,9-14H2,(H,25,31);5-6,10,14-15,17,24-25H,1-4,7-9,11-12,20H2,(H,21,26)(H,22,27,28);;/b14-13+;;6-5+;;/t26-,32-,35-;;14-,15-,17-;;/m1.1../s1
InChIKeyIGCNUYWOHSPXMN-QTLPFNPMSA-N
XLogP2.84
TPSA515.36 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.56
LogP ≤ 52.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)?
The IUPAC name of (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium) (CID 165075898) is (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium).
What is the SMILES notation for (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)?
The canonical SMILES for (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium) is NCCCCCCNC(=O)/C=C/c1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O.O=C(/C=C/c1cn([C@H]2C[C@H](CO)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCCNC(=O)CC(=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.O=C(CC(=O)ON1C(=O)CCC1=O)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.[Y].[Y].
What is the InChIKey of (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)?
The InChIKey is IGCNUYWOHSPXMN-QTLPFNPMSA-N. The full InChI is InChI=1S/C39H47N5O11.C24H22N2O8.C19H30N4O6.2Y/c45-22-26-19-35(55-32(26)23-46)44-21-25(37(50)43-38(44)51)13-14-33(47)40-15-7-1-2-8-16-41-34(48)20-36(49)53-18-17-42-39(52)54-24-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31;27-20-9-10-21(28)26(20)34-23(30)13-22(29)32-12-11-25-24(31)33-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;20-7-3-1-2-4-8-21-16(26)6-5-13-10-23(19(28)22-18(13)27)17-9-14(11-24)15(12-25)29-17;;/h3-6,9-14,21,26,31-32,35,45-46H,1-2,7-8,15-20,22-24H2,(H,40,47)(H,41,48)(H,42,52)(H,43,50,51);1-8,19H,9-14H2,(H,25,31);5-6,10,14-15,17,24-25H,1-4,7-9,11-12,20H2,(H,21,26)(H,22,27,28);;/b14-13+;;6-5+;;/t26-,32-,35-;;14-,15-,17-;;/m1.1../s1.
What are the key properties of (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)?
(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium) has a molecular weight of 1816.56 g/mol, XLogP of 2.84, 38 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium) is sourced from PubChem (CID 165075898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).