methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate

C68H78N12O16 — CID 137303805

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate (PubChem CID 137303805) has the molecular formula C68H78N12O16 and a molecular weight of 1319.44 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate
• PubChem CID: 137303805
• Molecular Formula: C68H78N12O16
• Molecular Weight: 1319.44 g/mol
• Exact Mass: 1318.57
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate
• SMILES: COC(=O)C(Cc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc41)-c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc1-3)c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C68H78N12O16/c1-65(2,3)93-61(85)69-45(57(81)89-13)29-33-17-21-37-41(25-33)53-74-49(37)73-50-38-22-18-34(30-46(58(82)90-14)70-62(86)94-66(4,5)6)26-42(38)54(75-50)77-52-40-24-20-36(32-48(60(84)92-16)72-64(88)96-68(10,11)12)28-44(40)56(79-52)80-55-43-27-35(19-23-39(43)51(76-53)78-55)31-47(59(83)91-15)71-63(87)95-67(7,8)9/h17-28,45-48H,29-32H2,1-16H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H2,73,74,75,76,77,78,79,80)
• InChIKey: IIWPPPLAUKZWKW-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 367.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1319.44
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate?

The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate (CID 137303805) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate.

What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate?

The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate is COC(=O)C(Cc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc41)-c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc1-3)c1cc(CC(NC(=O)OC(C)(C)C)C(=O)OC)ccc21)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate?

The InChIKey is IIWPPPLAUKZWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78N12O16/c1-65(2,3)93-61(85)69-45(57(81)89-13)29-33-17-21-37-41(25-33)53-74-49(37)73-50-38-22-18-34(30-46(58(82)90-14)70-62(86)94-66(4,5)6)26-42(38)54(75-50)77-52-40-24-20-36(32-48(60(84)92-16)72-64(88)96-68(10,11)12)28-44(40)56(79-52)80-55-43-27-35(19-23-39(43)51(76-53)78-55)31-47(59(83)91-15)71-63(87)95-67(7,8)9/h17-28,45-48H,29-32H2,1-16H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H2,73,74,75,76,77,78,79,80).

What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate?

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate has a molecular weight of 1319.44 g/mol, XLogP of 9.30, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[16,25,33-tris[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propanoate is sourced from PubChem (CID 137303805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).