methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate

C44H54N6O8 — CID 161196662

About methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 161196662) has the molecular formula C44H54N6O8 and a molecular weight of 794.95 g/mol. Its IUPAC name is methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 161196662
• Molecular Formula: C44H54N6O8
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.40
• IUPAC Name: methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CC6(C[C@@H]5C(=O)N(NC(=O)OC)C(C)C)OCCO6)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C44H54N6O8/c1-26(2)39(47-42(53)55-5)41(52)49-17-7-8-38(49)37-21-33(25-46-37)31-15-11-29(12-16-31)28-9-13-30(14-10-28)32-20-36(45-24-32)34-22-44(57-18-19-58-44)23-35(34)40(51)50(27(3)4)48-43(54)56-6/h9-16,24-27,34-35,38-39H,7-8,17-23H2,1-6H3,(H,47,53)(H,48,54)/t34?,35-,38-,39-/m0/s1
• InChIKey: XSHJOYDFZYUEDT-KPUIEATDSA-N
• XLogP: 6.37
• TPSA: 160.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate (CID 161196662) is methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CC6(C[C@@H]5C(=O)N(NC(=O)OC)C(C)C)OCCO6)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is XSHJOYDFZYUEDT-KPUIEATDSA-N. The full InChI is InChI=1S/C44H54N6O8/c1-26(2)39(47-42(53)55-5)41(52)49-17-7-8-38(49)37-21-33(25-46-37)31-15-11-29(12-16-31)28-9-13-30(14-10-28)32-20-36(45-24-32)34-22-44(57-18-19-58-44)23-35(34)40(51)50(27(3)4)48-43(54)56-6/h9-16,24-27,34-35,38-39H,7-8,17-23H2,1-6H3,(H,47,53)(H,48,54)/t34?,35-,38-,39-/m0/s1.

What are the key properties of methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 794.95 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(8S)-7-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,4-dioxaspiro[4.4]nonane-8-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 161196662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).