(2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C107H134N14O26Si — CID 161019624

IUPAC(2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)O)ccn1.COC(=O)[C@@H]1C(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)Nc1ccccc1Cc1ccccc1.COC(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)Nc1ccccc1Cc1ccccc1.COC(=O)[C@H]1NC(=O)C1Cc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H40N4O8.C26H41N3O7Si.C25H24N4O4.C21H29N3O7/c1-34(2,3)46-32(43)38(33(44)47-35(4,5)6)27-21-23(17-18-36-27)20-25-28(30(41)45-7)39(29(25)40)31(42)37-26-16-12-11-15-24(26)19-22-13-9-8-10-14-22;1-24(2,3)35-22(33)28(23(34)36-25(4,5)6)18-15-16(12-13-27-18)14-17-19(21(31)32)29(20(17)30)37(10,11)26(7,8)9;1-33-24(31)22-19(14-17-11-12-27-21(26)15-17)23(30)29(22)25(32)28-20-10-6-5-9-18(20)13-16-7-3-2-4-8-16;1-20(2,3)30-18(27)24(19(28)31-21(4,5)6)14-11-12(8-9-22-14)10-13-15(17(26)29-7)23-16(13)25/h8-18,21,25,28H,19-20H2,1-7H3,(H,37,42);12-13,15,17,19H,14H2,1-11H3,(H,31,32);2-12,15,19,22H,13-14H2,1H3,(H2,26,27)(H,28,32);8-9,11,13,15H,10H2,1-7H3,(H,23,25)/t25?,28-;17?,19-;19?,22-;13?,15-/m0000/s1
InChIKeyTYERBQXYLWYENQ-IDUKSWJSSA-N
MW2060.41 g/mol
LogP16.96
Rot. Bonds22

About (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

(2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 161019624) has the molecular formula C107H134N14O26Si and a molecular weight of 2060.41 g/mol. Its IUPAC name is (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID161019624
Molecular FormulaC107H134N14O26Si
Molecular Weight2060.41 g/mol
Exact Mass2058.94
IUPAC Name(2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)O)ccn1.COC(=O)[C@@H]1C(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)Nc1ccccc1Cc1ccccc1.COC(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)Nc1ccccc1Cc1ccccc1.COC(=O)[C@H]1NC(=O)C1Cc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H40N4O8.C26H41N3O7Si.C25H24N4O4.C21H29N3O7/c1-34(2,3)46-32(43)38(33(44)47-35(4,5)6)27-21-23(17-18-36-27)20-25-28(30(41)45-7)39(29(25)40)31(42)37-26-16-12-11-15-24(26)19-22-13-9-8-10-14-22;1-24(2,3)35-22(33)28(23(34)36-25(4,5)6)18-15-16(12-13-27-18)14-17-19(21(31)32)29(20(17)30)37(10,11)26(7,8)9;1-33-24(31)22-19(14-17-11-12-27-21(26)15-17)23(30)29(22)25(32)28-20-10-6-5-9-18(20)13-16-7-3-2-4-8-16;1-20(2,3)30-18(27)24(19(28)31-21(4,5)6)14-11-12(8-9-22-14)10-13-15(17(26)29-7)23-16(13)25/h8-18,21,25,28H,19-20H2,1-7H3,(H,37,42);12-13,15,17,19H,14H2,1-11H3,(H,31,32);2-12,15,19,22H,13-14H2,1H3,(H2,26,27)(H,28,32);8-9,11,13,15H,10H2,1-7H3,(H,23,25)/t25?,28-;17?,19-;19?,22-;13?,15-/m0000/s1
InChIKeyTYERBQXYLWYENQ-IDUKSWJSSA-N
XLogP16.96
TPSA509.53 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002060.41
LogP ≤ 516.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 161019624) is (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)O)ccn1.COC(=O)[C@@H]1C(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)Nc1ccccc1Cc1ccccc1.COC(=O)[C@@H]1C(Cc2ccnc(N)c2)C(=O)N1C(=O)Nc1ccccc1Cc1ccccc1.COC(=O)[C@H]1NC(=O)C1Cc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is TYERBQXYLWYENQ-IDUKSWJSSA-N. The full InChI is InChI=1S/C35H40N4O8.C26H41N3O7Si.C25H24N4O4.C21H29N3O7/c1-34(2,3)46-32(43)38(33(44)47-35(4,5)6)27-21-23(17-18-36-27)20-25-28(30(41)45-7)39(29(25)40)31(42)37-26-16-12-11-15-24(26)19-22-13-9-8-10-14-22;1-24(2,3)35-22(33)28(23(34)36-25(4,5)6)18-15-16(12-13-27-18)14-17-19(21(31)32)29(20(17)30)37(10,11)26(7,8)9;1-33-24(31)22-19(14-17-11-12-27-21(26)15-17)23(30)29(22)25(32)28-20-10-6-5-9-18(20)13-16-7-3-2-4-8-16;1-20(2,3)30-18(27)24(19(28)31-21(4,5)6)14-11-12(8-9-22-14)10-13-15(17(26)29-7)23-16(13)25/h8-18,21,25,28H,19-20H2,1-7H3,(H,37,42);12-13,15,17,19H,14H2,1-11H3,(H,31,32);2-12,15,19,22H,13-14H2,1H3,(H2,26,27)(H,28,32);8-9,11,13,15H,10H2,1-7H3,(H,23,25)/t25?,28-;17?,19-;19?,22-;13?,15-/m0000/s1.
What are the key properties of (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
(2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 2060.41 g/mol, XLogP of 16.96, 22 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid;methyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[(2-benzylphenyl)carbamoyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-1-[(2-benzylphenyl)carbamoyl]-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate;methyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 161019624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).