(3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

C46H53F2N9O5 — CID 174109332

About (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 174109332) has the molecular formula C46H53F2N9O5 and a molecular weight of 849.98 g/mol. Its IUPAC name is (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 174109332
• Molecular Formula: C46H53F2N9O5
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.41
• IUPAC Name: (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: C/N=C1\OCCC[C@@H](C)Cn2c(nc3ccc(C(=O)N4CCC(C5CN(CCc6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc32)NC(=O)c2cc(C)nc(c2)C1=CN
• InChI: InChI=1S/C46H53F2N9O5/c1-26-5-4-16-62-44(50-3)34(22-49)38-20-31(17-27(2)51-38)42(59)54-46-52-37-8-6-30(21-39(37)57(46)23-26)45(61)56-14-11-29(12-15-56)32-24-55(25-32)13-10-28-18-35(47)41(36(48)19-28)33-7-9-40(58)53-43(33)60/h6,8,17-22,26,29,32-33H,4-5,7,9-16,23-25,49H2,1-3H3,(H,52,54,59)(H,53,58,60)/b34-22?,50-44-/t26-,33-/m1/s1
• InChIKey: OICHCKYEVOGQBQ-KIJGKGIHSA-N
• XLogP: 5.59
• TPSA: 177.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 174109332) is (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is C/N=C1\OCCC[C@@H](C)Cn2c(nc3ccc(C(=O)N4CCC(C5CN(CCc6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc32)NC(=O)c2cc(C)nc(c2)C1=CN.

What is the InChIKey of (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is OICHCKYEVOGQBQ-KIJGKGIHSA-N. The full InChI is InChI=1S/C46H53F2N9O5/c1-26-5-4-16-62-44(50-3)34(22-49)38-20-31(17-27(2)51-38)42(59)54-46-52-37-8-6-30(21-39(37)57(46)23-26)45(61)56-14-11-29(12-15-56)32-24-55(25-32)13-10-28-18-35(47)41(36(48)19-28)33-7-9-40(58)53-43(33)60/h6,8,17-22,26,29,32-33H,4-5,7,9-16,23-25,49H2,1-3H3,(H,52,54,59)(H,53,58,60)/b34-22?,50-44-/t26-,33-/m1/s1.

What are the key properties of (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 849.98 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[2-[3-[1-[(14R)-20-(aminomethylidene)-14,23-dimethyl-19-methylimino-2-oxo-18-oxa-3,5,12,22-tetrazatetracyclo[19.3.1.04,12.06,11]pentacosa-1(25),4,6(11),7,9,21,23-heptaene-9-carbonyl]piperidin-4-yl]azetidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 174109332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).