methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate

C103H123Cl4N15O15 — CID 146597200

About methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate

methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 146597200) has the molecular formula C103H123Cl4N15O15 and a molecular weight of 1953.02 g/mol. Its IUPAC name is methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate
• PubChem CID: 146597200
• Molecular Formula: C103H123Cl4N15O15
• Molecular Weight: 1953.02 g/mol
• Exact Mass: 1949.81
• IUPAC Name: methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate
• SMILES: COC(=O)C[C@@H](Cc1ccc(C[C@H](CC(=O)OC)C(=O)N2CCC[C@](Cc3ccc(Cl)cc3)(NC(=O)[C@@H]3COC(C)(C)N3C(=O)[C@H](C)NCc3ccc(Cl)cc3Oc3ccc(-c4cnc(CN5CCCC5)n4C)cc3)C2)[n+]([O-])c1)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H]2COC(C)(C)N2C(=O)[C@H](C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C1
• InChI: InChI=1S/C103H123Cl4N15O15/c1-66(108-55-73-22-32-79(106)51-88(73)136-82-35-24-71(25-36-82)84-57-110-90(114(84)7)60-116-41-11-12-42-116)96(127)121-86(62-134-100(121,3)4)94(125)112-102(53-68-17-28-77(104)29-18-68)39-15-45-118(64-102)98(129)75(49-92(123)132-9)47-70-21-34-81(120(131)59-70)48-76(50-93(124)133-10)99(130)119-46-16-40-103(65-119,54-69-19-30-78(105)31-20-69)113-95(126)87-63-135-101(5,6)122(87)97(128)67(2)109-56-74-23-33-80(107)52-89(74)137-83-37-26-72(27-38-83)85-58-111-91(115(85)8)61-117-43-13-14-44-117/h17-38,51-52,57-59,66-67,75-76,86-87,108-109H,11-16,39-50,53-56,60-65H2,1-10H3,(H,112,125)(H,113,126)/t66-,67-,75+,76+,86-,87-,102+,103+/m0/s1
• InChIKey: XMXHXHFQSBQVDP-SHRKLLNKSA-N
• XLogP: 13.68
• TPSA: 322.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.02
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?

The IUPAC name of methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate (CID 146597200) is methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)C[C@@H](Cc1ccc(C[C@H](CC(=O)OC)C(=O)N2CCC[C@](Cc3ccc(Cl)cc3)(NC(=O)[C@@H]3COC(C)(C)N3C(=O)[C@H](C)NCc3ccc(Cl)cc3Oc3ccc(-c4cnc(CN5CCCC5)n4C)cc3)C2)[n+]([O-])c1)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H]2COC(C)(C)N2C(=O)[C@H](C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C1.

What is the InChIKey of methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?

The InChIKey is XMXHXHFQSBQVDP-SHRKLLNKSA-N. The full InChI is InChI=1S/C103H123Cl4N15O15/c1-66(108-55-73-22-32-79(106)51-88(73)136-82-35-24-71(25-36-82)84-57-110-90(114(84)7)60-116-41-11-12-42-116)96(127)121-86(62-134-100(121,3)4)94(125)112-102(53-68-17-28-77(104)29-18-68)39-15-45-118(64-102)98(129)75(49-92(123)132-9)47-70-21-34-81(120(131)59-70)48-76(50-93(124)133-10)99(130)119-46-16-40-103(65-119,54-69-19-30-78(105)31-20-69)113-95(126)87-63-135-101(5,6)122(87)97(128)67(2)109-56-74-23-33-80(107)52-89(74)137-83-37-26-72(27-38-83)85-58-111-91(115(85)8)61-117-43-13-14-44-117/h17-38,51-52,57-59,66-67,75-76,86-87,108-109H,11-16,39-50,53-56,60-65H2,1-10H3,(H,112,125)(H,113,126)/t66-,67-,75+,76+,86-,87-,102+,103+/m0/s1.

What are the key properties of methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?

methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 1953.02 g/mol, XLogP of 13.68, 36 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-4-oxobutyl]-1-oxidopyridin-1-ium-3-yl]methyl]-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146597200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).