(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

C51H56F2N14O6 — CID 139402989

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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)c1ccn(Cc2ccc(F)cc2[C@@H](CC)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)n1)c1ccc(C)c(F)c1
InChIInChI=1S/C51H56F2N14O6/c1-7-38(31-10-9-28(3)37(53)25-31)58-50(72)66-45(36(46(66)68)22-30-14-18-57-41(55)24-30)49(71)64(6)43-16-20-65(61-43)27-32-11-12-33(52)26-34(32)39(8-2)59-51(73)67-44(48(70)63(5)42-15-19-62(4)60-42)35(47(67)69)21-29-13-17-56-40(54)23-29/h9-20,23-26,35-36,38-39,44-45H,7-8,21-22,27H2,1-6H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t35-,36-,38-,39-,44+,45+/m1/s1
InChIKeyRIYLKDRHELBKPN-LWNJDYLZSA-N
MW999.10 g/mol
LogP4.99
Rot. Bonds16

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402989) has the molecular formula C51H56F2N14O6 and a molecular weight of 999.10 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139402989
Molecular FormulaC51H56F2N14O6
Molecular Weight999.10 g/mol
Exact Mass998.45
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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)c1ccn(Cc2ccc(F)cc2[C@@H](CC)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)n1)c1ccc(C)c(F)c1
InChIInChI=1S/C51H56F2N14O6/c1-7-38(31-10-9-28(3)37(53)25-31)58-50(72)66-45(36(46(66)68)22-30-14-18-57-41(55)24-30)49(71)64(6)43-16-20-65(61-43)27-32-11-12-33(52)26-34(32)39(8-2)59-51(73)67-44(48(70)63(5)42-15-19-62(4)60-42)35(47(67)69)21-29-13-17-56-40(54)23-29/h9-20,23-26,35-36,38-39,44-45H,7-8,21-22,27H2,1-6H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t35-,36-,38-,39-,44+,45+/m1/s1
InChIKeyRIYLKDRHELBKPN-LWNJDYLZSA-N
XLogP4.99
TPSA252.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.10
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 139402989) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-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)c1ccn(Cc2ccc(F)cc2[C@@H](CC)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)N(C)c2ccn(C)n2)n1)c1ccc(C)c(F)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is RIYLKDRHELBKPN-LWNJDYLZSA-N. The full InChI is InChI=1S/C51H56F2N14O6/c1-7-38(31-10-9-28(3)37(53)25-31)58-50(72)66-45(36(46(66)68)22-30-14-18-57-41(55)24-30)49(71)64(6)43-16-20-65(61-43)27-32-11-12-33(52)26-34(32)39(8-2)59-51(73)67-44(48(70)63(5)42-15-19-62(4)60-42)35(47(67)69)21-29-13-17-56-40(54)23-29/h9-20,23-26,35-36,38-39,44-45H,7-8,21-22,27H2,1-6H3,(H2,54,56)(H2,55,57)(H,58,72)(H,59,73)/t35-,36-,38-,39-,44+,45+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 999.10 g/mol, XLogP of 4.99, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[1-[[2-[(1R)-1-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylpyrazol-3-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]propyl]-4-fluorophenyl]methyl]pyrazol-3-yl]-1-N-[(1R)-1-(3-fluoro-4-methylphenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).