acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C52H40F4N6O13 — CID 161037085

About acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 161037085) has the molecular formula C52H40F4N6O13 and a molecular weight of 1032.91 g/mol. Its IUPAC name is acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• PubChem CID: 161037085
• Molecular Formula: C52H40F4N6O13
• Molecular Weight: 1032.91 g/mol
• Exact Mass: 1032.26
• IUPAC Name: acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• SMILES: CC(=O)O.N.O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O.O=C1OC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H17F2N3O5.C25H16F2N2O6.C2H4O2.H3N/c26-8-1-3-12-10(5-8)16-18-19(25(35)29-24(18)34)17-11-6-9(27)2-4-13(11)30(21(17)20(16)28-12)14-7-15(31)23(33)22(14)32;26-8-1-3-12-10(5-8)16-18-19(25(34)35-24(18)33)17-11-6-9(27)2-4-13(11)29(21(17)20(16)28-12)14-7-15(30)23(32)22(14)31;1-2(3)4;/h1-6,14-15,22-23,28,31-33H,7H2,(H,29,34,35);1-6,14-15,22-23,28,30-32H,7H2;1H3,(H,3,4);1H3/t2*14?,15-,22-,23+;;/m00../s1
• InChIKey: LRUZEIVAAVTKKS-XYDOCNJMSA-N
• XLogP: 5.92
• TPSA: 324.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.91
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 161037085) is acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is CC(=O)O.N.O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O.O=C1OC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is LRUZEIVAAVTKKS-XYDOCNJMSA-N. The full InChI is InChI=1S/C25H17F2N3O5.C25H16F2N2O6.C2H4O2.H3N/c26-8-1-3-12-10(5-8)16-18-19(25(35)29-24(18)34)17-11-6-9(27)2-4-13(11)30(21(17)20(16)28-12)14-7-15(31)23(33)22(14)32;26-8-1-3-12-10(5-8)16-18-19(25(34)35-24(18)33)17-11-6-9(27)2-4-13(11)29(21(17)20(16)28-12)14-7-15(30)23(32)22(14)31;1-2(3)4;/h1-6,14-15,22-23,28,31-33H,7H2,(H,29,34,35);1-6,14-15,22-23,28,30-32H,7H2;1H3,(H,3,4);1H3/t2*14?,15-,22-,23+;;/m00../s1.

What are the key properties of acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 1032.91 g/mol, XLogP of 5.92, 2 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 161037085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).