methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C49H60N4O8 — CID 102588447

About methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102588447) has the molecular formula C49H60N4O8 and a molecular weight of 833.04 g/mol. Its IUPAC name is methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102588447
• Molecular Formula: C49H60N4O8
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.44
• IUPAC Name: methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(CCc2ccc3c(c2)CN2CN3Cc3cc(CCc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc4)ccc32)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C49H60N4O8/c1-48(2,3)60-46(56)50-40(44(54)58-7)27-36-17-11-32(12-18-36)9-15-34-21-23-42-38(25-34)29-52-31-53(42)30-39-26-35(22-24-43(39)52)16-10-33-13-19-37(20-14-33)28-41(45(55)59-8)51-47(57)61-49(4,5)6/h11-14,17-26,40-41H,9-10,15-16,27-31H2,1-8H3,(H,50,56)(H,51,57)/t40-,41-/m0/s1
• InChIKey: PPSMYNIDXMHMSS-YATWDLPUSA-N
• XLogP: 7.77
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102588447) is methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(CCc2ccc3c(c2)CN2CN3Cc3cc(CCc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc4)ccc32)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is PPSMYNIDXMHMSS-YATWDLPUSA-N. The full InChI is InChI=1S/C49H60N4O8/c1-48(2,3)60-46(56)50-40(44(54)58-7)27-36-17-11-32(12-18-36)9-15-34-21-23-42-38(25-34)29-52-31-53(42)30-39-26-35(22-24-43(39)52)16-10-33-13-19-37(20-14-33)28-41(45(55)59-8)51-47(57)61-49(4,5)6/h11-14,17-26,40-41H,9-10,15-16,27-31H2,1-8H3,(H,50,56)(H,51,57)/t40-,41-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 833.04 g/mol, XLogP of 7.77, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).