[(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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

C53H37F4N5O12 — CID 158522500

About [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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

[(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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 (PubChem CID 158522500) has the molecular formula C53H37F4N5O12 and a molecular weight of 1011.89 g/mol. Its IUPAC name is [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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.

Molecular Properties

• Compound Name: [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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
• PubChem CID: 158522500
• Molecular Formula: C53H37F4N5O12
• Molecular Weight: 1011.89 g/mol
• Exact Mass: 1011.24
• IUPAC Name: [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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
• SMILES: CC(=O)O[C@H]1CC(n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)N(C)C4=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/C28H21F2N3O6.C25H16F2N2O6/c1-10(34)39-18-9-17(25(35)26(18)36)33-16-6-4-12(30)8-14(16)20-22-21(27(37)32(2)28(22)38)19-13-7-11(29)3-5-15(13)31-23(19)24(20)33;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/h3-8,17-18,25-26,31,35-36H,9H2,1-2H3;1-6,14-15,22-23,28,30-32H,7H2/t17?,18-,25-,26+;14?,15-,22-,23+/m00/s1
• InChIKey: HMJRBEYAOFHGIU-AVHUTYCZSA-N
• XLogP: 6.58
• TPSA: 249.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.89
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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?

The IUPAC name of [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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 (CID 158522500) is [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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.

What is the SMILES notation for [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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?

The canonical SMILES for [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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 is CC(=O)O[C@H]1CC(n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)N(C)C4=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 [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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?

The InChIKey is HMJRBEYAOFHGIU-AVHUTYCZSA-N. The full InChI is InChI=1S/C28H21F2N3O6.C25H16F2N2O6/c1-10(34)39-18-9-17(25(35)26(18)36)33-16-6-4-12(30)8-14(16)20-22-21(27(37)32(2)28(22)38)19-13-7-11(29)3-5-15(13)31-23(19)24(20)33;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/h3-8,17-18,25-26,31,35-36H,9H2,1-2H3;1-6,14-15,22-23,28,30-32H,7H2/t17?,18-,25-,26+;14?,15-,22-,23+/m00/s1.

What are the key properties of [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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?

[(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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 has a molecular weight of 1011.89 g/mol, XLogP of 6.58, 3 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S)-4-(7,19-difluoro-13-methyl-12,14-dioxo-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-nonaen-3-yl)-2,3-dihydroxycyclopentyl] acetate;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 is sourced from PubChem (CID 158522500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).