methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

C24H39N3O7 — CID 58928124

About methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (PubChem CID 58928124) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
• PubChem CID: 58928124
• Molecular Formula: C24H39N3O7
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.28
• IUPAC Name: methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
• SMILES: COC(=O)[C@@H]1CC/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N1
• InChI: InChI=1S/C24H39N3O7/c1-24(2,3)34-23(32)26-17-12-10-8-6-5-7-9-11-13-18(22(31)33-4)25-20(29)19-14-16(28)15-27(19)21(17)30/h7,9,16-19,28H,5-6,8,10-15H2,1-4H3,(H,25,29)(H,26,32)/b9-7+/t16-,17-,18-,19-/m0/s1
• InChIKey: UVSCQJRLBIJSNF-MRIIEIFESA-N
• XLogP: 1.80
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The IUPAC name of methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (CID 58928124) is methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

What is the SMILES notation for methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The canonical SMILES for methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is COC(=O)[C@@H]1CC/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N1.

What is the InChIKey of methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The InChIKey is UVSCQJRLBIJSNF-MRIIEIFESA-N. The full InChI is InChI=1S/C24H39N3O7/c1-24(2,3)34-23(32)26-17-12-10-8-6-5-7-9-11-13-18(22(31)33-4)25-20(29)19-14-16(28)15-27(19)21(17)30/h7,9,16-19,28H,5-6,8,10-15H2,1-4H3,(H,25,29)(H,26,32)/b9-7+/t16-,17-,18-,19-/m0/s1.

What are the key properties of methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is sourced from PubChem (CID 58928124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).