(2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid

C52H53Cl2F2N5O10S — CID 118114123

About (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid

(2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid (PubChem CID 118114123) has the molecular formula C52H53Cl2F2N5O10S and a molecular weight of 1048.99 g/mol. Its IUPAC name is (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid
• PubChem CID: 118114123
• Molecular Formula: C52H53Cl2F2N5O10S
• Molecular Weight: 1048.99 g/mol
• Exact Mass: 1047.29
• IUPAC Name: (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@]3(C(=O)O)[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C52H53Cl2F2N5O10S/c53-42-28-60(66)29-43(54)40(42)27-41(35-16-17-44(70-50(55)56)45(26-35)69-31-32-14-15-32)52(49(63)64)20-4-5-21-61(52)72(67,68)39-13-7-11-37(25-39)48(62)57-38-12-6-10-36(24-38)47(34-8-2-1-3-9-34)58-51(65)71-46-30-59-22-18-33(46)19-23-59/h1-3,6-13,16-17,24-26,28-29,32-33,41,46-47,50H,4-5,14-15,18-23,27,30-31H2,(H,57,62)(H,58,65)(H,63,64)/t41-,46-,47-,52-/m0/s1
• InChIKey: MDSYAQUXULFWKO-FWHDKKEUSA-N
• XLogP: 9.20
• TPSA: 190.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.99
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid (CID 118114123) is (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid is O=C(N[C@@H](c1ccccc1)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@]3(C(=O)O)[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid?

The InChIKey is MDSYAQUXULFWKO-FWHDKKEUSA-N. The full InChI is InChI=1S/C52H53Cl2F2N5O10S/c53-42-28-60(66)29-43(54)40(42)27-41(35-16-17-44(70-50(55)56)45(26-35)69-31-32-14-15-32)52(49(63)64)20-4-5-21-61(52)72(67,68)39-13-7-11-37(25-39)48(62)57-38-12-6-10-36(24-38)47(34-8-2-1-3-9-34)58-51(65)71-46-30-59-22-18-33(46)19-23-59/h1-3,6-13,16-17,24-26,28-29,32-33,41,46-47,50H,4-5,14-15,18-23,27,30-31H2,(H,57,62)(H,58,65)(H,63,64)/t41-,46-,47-,52-/m0/s1.

What are the key properties of (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid?

(2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 1048.99 g/mol, XLogP of 9.20, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenyl]carbamoyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118114123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).