methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate

C28H48N4O9 — CID 121448488

About methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate

methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate (PubChem CID 121448488) has the molecular formula C28H48N4O9 and a molecular weight of 584.71 g/mol. Its IUPAC name is methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate
• PubChem CID: 121448488
• Molecular Formula: C28H48N4O9
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.34
• IUPAC Name: methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate
• SMILES: COC(=O)[C@@H]1COC/C=C/COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C28H48N4O9/c1-17(2)13-19-23(33)29-20(14-18(3)4)24(34)31-22(26(36)38-8)16-40-12-10-9-11-39-15-21(25(35)30-19)32-27(37)41-28(5,6)7/h9-10,17-22H,11-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)(H,32,37)/b10-9+/t19-,20-,21-,22-/m0/s1
• InChIKey: LWOSJDFCKKKZCJ-NVKRZQOYSA-N
• XLogP: 1.20
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate?

The IUPAC name of methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate (CID 121448488) is methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate.

What is the SMILES notation for methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate?

The canonical SMILES for methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate is COC(=O)[C@@H]1COC/C=C/COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate?

The InChIKey is LWOSJDFCKKKZCJ-NVKRZQOYSA-N. The full InChI is InChI=1S/C28H48N4O9/c1-17(2)13-19-23(33)29-20(14-18(3)4)24(34)31-22(26(36)38-8)16-40-12-10-9-11-39-15-21(25(35)30-19)32-27(37)41-28(5,6)7/h9-10,17-22H,11-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)(H,32,37)/b10-9+/t19-,20-,21-,22-/m0/s1.

What are the key properties of methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate?

methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate has a molecular weight of 584.71 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate is sourced from PubChem (CID 121448488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).