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

C50H53F3N14O6 — CID 139403025

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)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)c2nccn2C)c2cccc(F)c2)n1C)c1cc(F)ccc1F
InChIInChI=1S/C50H53F3N14O6/c1-6-37(33-25-31(52)10-12-36(33)53)60-49(72)66-42(35(43(66)68)21-28-15-17-57-40(55)23-28)46(71)65(5)48-59-26-32(63(48)3)11-13-38(29-8-7-9-30(51)24-29)61-50(73)67-41(45(70)64(4)47-58-18-19-62(47)2)34(44(67)69)20-27-14-16-56-39(54)22-27/h7-10,12,14-19,22-26,34-35,37-38,41-42H,6,11,13,20-21H2,1-5H3,(H2,54,56)(H2,55,57)(H,60,72)(H,61,73)/t34-,35-,37+,38+,41+,42+/m1/s1
InChIKeyUVNXUSNEDDAYGZ-FEFKTDPTSA-N
MW1003.06 g/mol
LogP4.53
Rot. Bonds16

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139403025) has the molecular formula C50H53F3N14O6 and a molecular weight of 1003.06 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139403025
Molecular FormulaC50H53F3N14O6
Molecular Weight1003.06 g/mol
Exact Mass1002.42
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)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)c2nccn2C)c2cccc(F)c2)n1C)c1cc(F)ccc1F
InChIInChI=1S/C50H53F3N14O6/c1-6-37(33-25-31(52)10-12-36(33)53)60-49(72)66-42(35(43(66)68)21-28-15-17-57-40(55)23-28)46(71)65(5)48-59-26-32(63(48)3)11-13-38(29-8-7-9-30(51)24-29)61-50(73)67-41(45(70)64(4)47-58-18-19-62(47)2)34(44(67)69)20-27-14-16-56-39(54)22-27/h7-10,12,14-19,22-26,34-35,37-38,41-42H,6,11,13,20-21H2,1-5H3,(H2,54,56)(H2,55,57)(H,60,72)(H,61,73)/t34-,35-,37+,38+,41+,42+/m1/s1
InChIKeyUVNXUSNEDDAYGZ-FEFKTDPTSA-N
XLogP4.53
TPSA252.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.06
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)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-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 139403025) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)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-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)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)c2nccn2C)c2cccc(F)c2)n1C)c1cc(F)ccc1F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is UVNXUSNEDDAYGZ-FEFKTDPTSA-N. The full InChI is InChI=1S/C50H53F3N14O6/c1-6-37(33-25-31(52)10-12-36(33)53)60-49(72)66-42(35(43(66)68)21-28-15-17-57-40(55)23-28)46(71)65(5)48-59-26-32(63(48)3)11-13-38(29-8-7-9-30(51)24-29)61-50(73)67-41(45(70)64(4)47-58-18-19-62(47)2)34(44(67)69)20-27-14-16-56-39(54)22-27/h7-10,12,14-19,22-26,34-35,37-38,41-42H,6,11,13,20-21H2,1-5H3,(H2,54,56)(H2,55,57)(H,60,72)(H,61,73)/t34-,35-,37+,38+,41+,42+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 1003.06 g/mol, XLogP of 4.53, 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-[5-[(3S)-3-[[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-[methyl-(1-methylimidazol-2-yl)carbamoyl]-4-oxoazetidine-1-carbonyl]amino]-3-(3-fluorophenyl)propyl]-1-methylimidazol-2-yl]-1-N-[(1S)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).