(4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide

C42H57N9O10 — CID 135209145

About (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide

(4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide (PubChem CID 135209145) has the molecular formula C42H57N9O10 and a molecular weight of 847.97 g/mol. Its IUPAC name is (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide.

Molecular Properties

• Compound Name: (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
• PubChem CID: 135209145
• Molecular Formula: C42H57N9O10
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.42
• IUPAC Name: (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
• SMILES: CCCOCCNC(=O)C1CCCNCCCNC(=O)c2ccc(c(=O)n2C)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(n(OCc3ccccc3)c2=O)C(=O)NCCCN1
• InChI: InChI=1S/C42H57N9O10/c1-3-23-59-24-22-47-38(54)31-12-7-17-43-18-8-20-45-39(55)34-15-13-29(41(57)50(34)2)36(52)48-32-26-60-27-33(32)49-37(53)30-14-16-35(40(56)46-21-9-19-44-31)51(42(30)58)61-25-28-10-5-4-6-11-28/h4-6,10-11,13-16,31-33,43-44H,3,7-9,12,17-27H2,1-2H3,(H,45,55)(H,46,56)(H,47,54)(H,48,52)(H,49,53)/t31?,32-,33+/m1/s1
• InChIKey: LTXIMSVWLJQKIK-GGRPWLMJSA-N
• XLogP: -0.77
• TPSA: 241.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

The IUPAC name of (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide (CID 135209145) is (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide.

What is the SMILES notation for (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

The canonical SMILES for (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide is CCCOCCNC(=O)C1CCCNCCCNC(=O)c2ccc(c(=O)n2C)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(n(OCc3ccccc3)c2=O)C(=O)NCCCN1.

What is the InChIKey of (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

The InChIKey is LTXIMSVWLJQKIK-GGRPWLMJSA-N. The full InChI is InChI=1S/C42H57N9O10/c1-3-23-59-24-22-47-38(54)31-12-7-17-43-18-8-20-45-39(55)34-15-13-29(41(57)50(34)2)36(52)48-32-26-60-27-33(32)49-37(53)30-14-16-35(40(56)46-21-9-19-44-31)51(42(30)58)61-25-28-10-5-4-6-11-28/h4-6,10-11,13-16,31-33,43-44H,3,7-9,12,17-27H2,1-2H3,(H,45,55)(H,46,56)(H,47,54)(H,48,52)(H,49,53)/t31?,32-,33+/m1/s1.

What are the key properties of (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

(4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide has a molecular weight of 847.97 g/mol, XLogP of -0.77, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8R)-32-methyl-2,10,12,15,30,33-hexaoxo-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide is sourced from PubChem (CID 135209145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).