(3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

C53H62Cl2N8O8 — CID 146583989

IUPAC(3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
SMILESC[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[n+]3[O-])C2)COC1(C)C
InChIInChI=1S/C53H62Cl2N8O8/c1-35(56-30-38-13-18-41(55)28-46(38)71-43-19-14-37(15-20-43)44-31-57-47(59(44)4)32-60-22-7-8-23-60)50(67)63-45(33-70-52(63,2)3)49(66)58-53(29-36-11-16-40(54)17-12-36)21-9-24-61(34-53)51(68)39(27-48(64)65)26-42-10-5-6-25-62(42)69/h5-6,10-20,25,28,31,35,39,45,56H,7-9,21-24,26-27,29-30,32-34H2,1-4H3,(H,58,66)(H,64,65)/t35-,39+,45-,53+/m0/s1
InChIKeyQLLWPKUMYWCDQY-TWPARPCSSA-N
MW1010.03 g/mol
LogP6.91
Rot. Bonds18

About (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

(3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (PubChem CID 146583989) has the molecular formula C53H62Cl2N8O8 and a molecular weight of 1010.03 g/mol. Its IUPAC name is (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
PubChem CID146583989
Molecular FormulaC53H62Cl2N8O8
Molecular Weight1010.03 g/mol
Exact Mass1008.41
IUPAC Name(3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
SMILESC[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[n+]3[O-])C2)COC1(C)C
InChIInChI=1S/C53H62Cl2N8O8/c1-35(56-30-38-13-18-41(55)28-46(38)71-43-19-14-37(15-20-43)44-31-57-47(59(44)4)32-60-22-7-8-23-60)50(67)63-45(33-70-52(63,2)3)49(66)58-53(29-36-11-16-40(54)17-12-36)21-9-24-61(34-53)51(68)39(27-48(64)65)26-42-10-5-6-25-62(42)69/h5-6,10-20,25,28,31,35,39,45,56H,7-9,21-24,26-27,29-30,32-34H2,1-4H3,(H,58,66)(H,64,65)/t35-,39+,45-,53+/m0/s1
InChIKeyQLLWPKUMYWCDQY-TWPARPCSSA-N
XLogP6.91
TPSA185.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.03
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (CID 146583989) is (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-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[n+]3[O-])C2)COC1(C)C.
What is the InChIKey of (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The InChIKey is QLLWPKUMYWCDQY-TWPARPCSSA-N. The full InChI is InChI=1S/C53H62Cl2N8O8/c1-35(56-30-38-13-18-41(55)28-46(38)71-43-19-14-37(15-20-43)44-31-57-47(59(44)4)32-60-22-7-8-23-60)50(67)63-45(33-70-52(63,2)3)49(66)58-53(29-36-11-16-40(54)17-12-36)21-9-24-61(34-53)51(68)39(27-48(64)65)26-42-10-5-6-25-62(42)69/h5-6,10-20,25,28,31,35,39,45,56H,7-9,21-24,26-27,29-30,32-34H2,1-4H3,(H,58,66)(H,64,65)/t35-,39+,45-,53+/m0/s1.
What are the key properties of (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
(3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid has a molecular weight of 1010.03 g/mol, XLogP of 6.91, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 146583989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).