N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate

C47H74B2F3N11O16 — CID 158033045

About N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate

N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate (PubChem CID 158033045) has the molecular formula C47H74B2F3N11O16 and a molecular weight of 1127.79 g/mol. Its IUPAC name is N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 158033045
• Molecular Formula: C47H74B2F3N11O16
• Molecular Weight: 1127.79 g/mol
• Exact Mass: 1127.55
• IUPAC Name: N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate
• SMILES: CC[C@H](C)C(NB(C)O)C(=O)O.CC[C@H](C)C(NB(C)O)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2CC(c3ccccc3)CC21.CC[C@H](C)C([NH3+])C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)C1O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H34BN5O5.C14H23N5O6.C7H16BNO3.C2HF3O2/c1-4-14(2)20(28-25(3)33)24(32)34-12-19-17-10-16(15-8-6-5-7-9-15)11-18(17)23(35-19)30-13-27-22(29-30)21(26)31;1-3-6(2)8(15)14(23)24-4-7-9(20)10(21)13(25-7)19-5-17-12(18-19)11(16)22;1-4-5(2)6(7(10)11)9-8(3)12;3-2(4,5)1(6)7/h5-9,13-14,16-20,23,28,33H,4,10-12H2,1-3H3,(H2,26,31);5-10,13,20-21H,3-4,15H2,1-2H3,(H2,16,22);5-6,9,12H,4H2,1-3H3,(H,10,11);(H,6,7)/t14-,16?,17?,18+,19+,20?,23+;6-,7+,8?,9?,10?,13+;5-,6?;/m000./s1
• InChIKey: VVDIHFDEXJRVBS-YLSINZPUSA-N
• XLogP: -1.58
• TPSA: 428.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.79
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate (CID 158033045) is N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate is CC[C@H](C)C(NB(C)O)C(=O)O.CC[C@H](C)C(NB(C)O)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2CC(c3ccccc3)CC21.CC[C@H](C)C([NH3+])C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)C(O)C1O.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate?

The InChIKey is VVDIHFDEXJRVBS-YLSINZPUSA-N. The full InChI is InChI=1S/C24H34BN5O5.C14H23N5O6.C7H16BNO3.C2HF3O2/c1-4-14(2)20(28-25(3)33)24(32)34-12-19-17-10-16(15-8-6-5-7-9-15)11-18(17)23(35-19)30-13-27-22(29-30)21(26)31;1-3-6(2)8(15)14(23)24-4-7-9(20)10(21)13(25-7)19-5-17-12(18-19)11(16)22;1-4-5(2)6(7(10)11)9-8(3)12;3-2(4,5)1(6)7/h5-9,13-14,16-20,23,28,33H,4,10-12H2,1-3H3,(H2,26,31);5-10,13,20-21H,3-4,15H2,1-2H3,(H2,16,22);5-6,9,12H,4H2,1-3H3,(H,10,11);(H,6,7)/t14-,16?,17?,18+,19+,20?,23+;6-,7+,8?,9?,10?,13+;5-,6?;/m000./s1.

What are the key properties of N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate?

N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate has a molecular weight of 1127.79 g/mol, XLogP of -1.58, 22 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[[(1S,3R,3aR)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-5-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid;[(3S)-1-[[(2R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methyl-1-oxopentan-2-yl]azanium;(3S)-2-[[hydroxy(methyl)boranyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 158033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).