(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

C78H86ClF2N21O9 — CID 139403180

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ncc(CC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ncc(CC[C@@H](NC(=O)N3C(=O)[C@H](Cc4ccnc(N)c4)[C@H]3C(=O)N(C)c3nccn3C)c3ccc(F)c(C)c3)n2C)c2ccc(Cl)cc2C)n1C)c1ccc(C)cc1F
InChIInChI=1S/C78H86ClF2N21O9/c1-11-58(52-17-12-41(2)30-57(52)81)91-76(109)100-65(54(67(100)103)34-45-23-26-86-62(83)37-45)71(107)98(9)75-90-40-50(96(75)7)16-21-60(51-18-14-48(79)32-42(51)3)93-78(111)102-66(55(69(102)105)35-46-24-27-87-63(84)38-46)72(108)99(10)74-89-39-49(95(74)6)15-20-59(47-13-19-56(80)43(4)31-47)92-77(110)101-64(70(106)97(8)73-88-28-29-94(73)5)53(68(101)104)33-44-22-25-85-61(82)36-44/h12-14,17-19,22-32,36-40,53-55,58-60,64-66H,11,15-16,20-21,33-35H2,1-10H3,(H2,82,85)(H2,83,86)(H2,84,87)(H,91,109)(H,92,110)(H,93,111)/t53-,54-,55-,58-,59-,60-,64+,65+,66+/m1/s1
InChIKeyXCUJBUGCEQAJPT-GHUVEIHJSA-N
MW1535.13 g/mol
LogP7.80
Rot. Bonds25

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139403180) has the molecular formula C78H86ClF2N21O9 and a molecular weight of 1535.13 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139403180
Molecular FormulaC78H86ClF2N21O9
Molecular Weight1535.13 g/mol
Exact Mass1533.66
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ncc(CC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ncc(CC[C@@H](NC(=O)N3C(=O)[C@H](Cc4ccnc(N)c4)[C@H]3C(=O)N(C)c3nccn3C)c3ccc(F)c(C)c3)n2C)c2ccc(Cl)cc2C)n1C)c1ccc(C)cc1F
InChIInChI=1S/C78H86ClF2N21O9/c1-11-58(52-17-12-41(2)30-57(52)81)91-76(109)100-65(54(67(100)103)34-45-23-26-86-62(83)37-45)71(107)98(9)75-90-40-50(96(75)7)16-21-60(51-18-14-48(79)32-42(51)3)93-78(111)102-66(55(69(102)105)35-46-24-27-87-63(84)38-46)72(108)99(10)74-89-39-49(95(74)6)15-20-59(47-13-19-56(80)43(4)31-47)92-77(110)101-64(70(106)97(8)73-88-28-29-94(73)5)53(68(101)104)33-44-22-25-85-61(82)36-44/h12-14,17-19,22-32,36-40,53-55,58-60,64-66H,11,15-16,20-21,33-35H2,1-10H3,(H2,82,85)(H2,83,86)(H2,84,87)(H,91,109)(H,92,110)(H,93,111)/t53-,54-,55-,58-,59-,60-,64+,65+,66+/m1/s1
InChIKeyXCUJBUGCEQAJPT-GHUVEIHJSA-N
XLogP7.80
TPSA379.35 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001535.13
LogP ≤ 57.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 139403180) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ncc(CC[C@@H](NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ncc(CC[C@@H](NC(=O)N3C(=O)[C@H](Cc4ccnc(N)c4)[C@H]3C(=O)N(C)c3nccn3C)c3ccc(F)c(C)c3)n2C)c2ccc(Cl)cc2C)n1C)c1ccc(C)cc1F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is XCUJBUGCEQAJPT-GHUVEIHJSA-N. The full InChI is InChI=1S/C78H86ClF2N21O9/c1-11-58(52-17-12-41(2)30-57(52)81)91-76(109)100-65(54(67(100)103)34-45-23-26-86-62(83)37-45)71(107)98(9)75-90-40-50(96(75)7)16-21-60(51-18-14-48(79)32-42(51)3)93-78(111)102-66(55(69(102)105)35-46-24-27-87-63(84)38-46)72(108)99(10)74-89-39-49(95(74)6)15-20-59(47-13-19-56(80)43(4)31-47)92-77(110)101-64(70(106)97(8)73-88-28-29-94(73)5)53(68(101)104)33-44-22-25-85-61(82)36-44/h12-14,17-19,22-32,36-40,53-55,58-60,64-66H,11,15-16,20-21,33-35H2,1-10H3,(H2,82,85)(H2,83,86)(H2,84,87)(H,91,109)(H,92,110)(H,93,111)/t53-,54-,55-,58-,59-,60-,64+,65+,66+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1535.13 g/mol, XLogP of 7.80, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[[5-[(3R)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-fluoro-3-methylphenyl)propyl]-1-methylimidazol-2-yl]-methylcarbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(4-chloro-2-methylphenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1R)-1-(2-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).