(3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid

C101H119Cl4N15O15 — CID 146597090

About (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid

(3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid (PubChem CID 146597090) has the molecular formula C101H119Cl4N15O15 and a molecular weight of 1924.96 g/mol. Its IUPAC name is (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid
• PubChem CID: 146597090
• Molecular Formula: C101H119Cl4N15O15
• Molecular Weight: 1924.96 g/mol
• Exact Mass: 1921.78
• IUPAC Name: (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid
• SMILES: C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)Cc3cccc(C[C@H](CC(=O)O)C(=O)N4CCC[C@](Cc5ccc(Cl)cc5)(NC(=O)[C@@H]5COC(C)(C)N5C(=O)[C@H](C)NCc5ccc(Cl)cc5Oc5ccc(-c6cnc(CN7CCCC7)n6C)cc5)C4)[n+]3[O-])C2)COC1(C)C
• InChI: InChI=1S/C101H119Cl4N15O15/c1-64(106-54-70-22-32-76(104)50-86(70)134-80-34-24-68(25-35-80)82-56-108-88(112(82)7)58-114-40-9-10-41-114)94(127)118-84(60-132-98(118,3)4)92(125)110-100(52-66-18-28-74(102)29-19-66)38-14-44-116(62-100)96(129)72(48-90(121)122)46-78-16-13-17-79(120(78)131)47-73(49-91(123)124)97(130)117-45-15-39-101(63-117,53-67-20-30-75(103)31-21-67)111-93(126)85-61-133-99(5,6)119(85)95(128)65(2)107-55-71-23-33-77(105)51-87(71)135-81-36-26-69(27-37-81)83-57-109-89(113(83)8)59-115-42-11-12-43-115/h13,16-37,50-51,56-57,64-65,72-73,84-85,106-107H,9-12,14-15,38-49,52-55,58-63H2,1-8H3,(H,110,125)(H,111,126)(H,121,122)(H,123,124)/t64-,65-,72+,73+,84-,85-,100+,101+/m0/s1
• InChIKey: XGGZBTNNVFHSEN-NMHKTHNLSA-N
• XLogP: 13.50
• TPSA: 344.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.96
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid?

The IUPAC name of (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid (CID 146597090) is (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid is C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)Cc3cccc(C[C@H](CC(=O)O)C(=O)N4CCC[C@](Cc5ccc(Cl)cc5)(NC(=O)[C@@H]5COC(C)(C)N5C(=O)[C@H](C)NCc5ccc(Cl)cc5Oc5ccc(-c6cnc(CN7CCCC7)n6C)cc5)C4)[n+]3[O-])C2)COC1(C)C.

What is the InChIKey of (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid?

The InChIKey is XGGZBTNNVFHSEN-NMHKTHNLSA-N. The full InChI is InChI=1S/C101H119Cl4N15O15/c1-64(106-54-70-22-32-76(104)50-86(70)134-80-34-24-68(25-35-80)82-56-108-88(112(82)7)58-114-40-9-10-41-114)94(127)118-84(60-132-98(118,3)4)92(125)110-100(52-66-18-28-74(102)29-19-66)38-14-44-116(62-100)96(129)72(48-90(121)122)46-78-16-13-17-79(120(78)131)47-73(49-91(123)124)97(130)117-45-15-39-101(63-117,53-67-20-30-75(103)31-21-67)111-93(126)85-61-133-99(5,6)119(85)95(128)65(2)107-55-71-23-33-77(105)51-87(71)135-81-36-26-69(27-37-81)83-57-109-89(113(83)8)59-115-42-11-12-43-115/h13,16-37,50-51,56-57,64-65,72-73,84-85,106-107H,9-12,14-15,38-49,52-55,58-63H2,1-8H3,(H,110,125)(H,111,126)(H,121,122)(H,123,124)/t64-,65-,72+,73+,84-,85-,100+,101+/m0/s1.

What are the key properties of (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid?

(3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid has a molecular weight of 1924.96 g/mol, XLogP of 13.50, 36 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[6-[(2R)-2-(carboxymethyl)-3-[(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]-3-oxopropyl]-1-oxidopyridin-1-ium-2-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-oxobutanoic acid is sourced from PubChem (CID 146597090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).