(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid

C119H124FN9O23 — CID 159658407

About (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid

(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid (PubChem CID 159658407) has the molecular formula C119H124FN9O23 and a molecular weight of 2068.35 g/mol. Its IUPAC name is (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid
• PubChem CID: 159658407
• Molecular Formula: C119H124FN9O23
• Molecular Weight: 2068.35 g/mol
• Exact Mass: 2066.89
• IUPAC Name: (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid
• SMILES: C1CCOC1.CC(=O)ON(CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)O)C(C)=O.CO.O=C(O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3.O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3.[2H]CF
• InChI: InChI=1S/C43H46N4O9.C37H33N3O7.C33H30N2O5.C4H8O.CH3F.CH4O/c1-24(48)47(56-25(2)49)20-4-3-13-35(41(51)52)44-40(50)28-14-15-32-31(21-28)42(53)55-43(32)33-22-26-9-5-16-45-18-7-11-29(36(26)45)38(33)54-39-30-12-8-19-46-17-6-10-27(37(30)46)23-34(39)43;41-29-11-12-30(42)40(29)47-35(43)22-9-10-26-25(17-22)36(44)46-37(26)27-18-20-5-1-13-38-15-3-7-23(31(20)38)33(27)45-34-24-8-4-16-39-14-2-6-21(32(24)39)19-28(34)37;36-31(37)20-9-10-24-23(15-20)32(38)40-33(24)25-16-18-5-1-11-34-13-3-7-21(27(18)34)29(25)39-30-22-8-4-14-35-12-2-6-19(28(22)35)17-26(30)33;1-2-4-5-3-1;2*1-2/h14-15,21-23,35H,3-13,16-20H2,1-2H3,(H,44,50)(H,51,52);9-10,17-19H,1-8,11-16H2;9-10,15-17H,1-8,11-14H2,(H,36,37);1-4H2;1H3;2H,1H3/t35-;;;;;/m0...../s1/i;;;;1D
• InChIKey: MSLWIEQSDUZQBZ-MTHQADOSSA-N
• XLogP: 16.55
• TPSA: 369.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.35
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid?

The IUPAC name of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid (CID 159658407) is (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid.

What is the SMILES notation for (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid?

The canonical SMILES for (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid is C1CCOC1.CC(=O)ON(CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)O)C(C)=O.CO.O=C(O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3.O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3.[2H]CF.

What is the InChIKey of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid?

The InChIKey is MSLWIEQSDUZQBZ-MTHQADOSSA-N. The full InChI is InChI=1S/C43H46N4O9.C37H33N3O7.C33H30N2O5.C4H8O.CH3F.CH4O/c1-24(48)47(56-25(2)49)20-4-3-13-35(41(51)52)44-40(50)28-14-15-32-31(21-28)42(53)55-43(32)33-22-26-9-5-16-45-18-7-11-29(36(26)45)38(33)54-39-30-12-8-19-46-17-6-10-27(37(30)46)23-34(39)43;41-29-11-12-30(42)40(29)47-35(43)22-9-10-26-25(17-22)36(44)46-37(26)27-18-20-5-1-13-38-15-3-7-23(31(20)38)33(27)45-34-24-8-4-16-39-14-2-6-21(32(24)39)19-28(34)37;36-31(37)20-9-10-24-23(15-20)32(38)40-33(24)25-16-18-5-1-11-34-13-3-7-21(27(18)34)29(25)39-30-22-8-4-14-35-12-2-6-19(28(22)35)17-26(30)33;1-2-4-5-3-1;2*1-2/h14-15,21-23,35H,3-13,16-20H2,1-2H3,(H,44,50)(H,51,52);9-10,17-19H,1-8,11-16H2;9-10,15-17H,1-8,11-14H2,(H,36,37);1-4H2;1H3;2H,1H3/t35-;;;;;/m0...../s1/i;;;;1D;.

What are the key properties of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid?

(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid has a molecular weight of 2068.35 g/mol, XLogP of 16.55, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid is sourced from PubChem (CID 159658407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).