methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate

C51H55F4N5O6 — CID 147854958

About methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate (PubChem CID 147854958) has the molecular formula C51H55F4N5O6 and a molecular weight of 910.02 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate
• PubChem CID: 147854958
• Molecular Formula: C51H55F4N5O6
• Molecular Weight: 910.02 g/mol
• Exact Mass: 909.41
• IUPAC Name: methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C51H55F4N5O6/c1-27(2)36(23-44(61)65-5)46(62)60-26-49(15-16-49)24-43(60)40-22-33(25-56-40)31-10-13-35-34-12-9-30(19-37(34)50(52,53)51(54,55)38(35)20-31)29-11-14-39-32(18-29)21-41(57-39)42-8-7-17-59(42)47(63)45(28(3)4)58-48(64)66-6/h9-14,18-20,25,27-28,36,42-43,45H,7-8,15-17,21-24,26H2,1-6H3,(H,58,64)/t36-,42-,43-,45-/m0/s1
• InChIKey: HVOBCGQGGYJXIL-SJUIRMIBSA-N
• XLogP: 9.62
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.02
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate (CID 147854958) is methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc2-3)C1)C(C)C.

What is the InChIKey of methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate?

The InChIKey is HVOBCGQGGYJXIL-SJUIRMIBSA-N. The full InChI is InChI=1S/C51H55F4N5O6/c1-27(2)36(23-44(61)65-5)46(62)60-26-49(15-16-49)24-43(60)40-22-33(25-56-40)31-10-13-35-34-12-9-30(19-37(34)50(52,53)51(54,55)38(35)20-31)29-11-14-39-32(18-29)21-41(57-39)42-8-7-17-59(42)47(63)45(28(3)4)58-48(64)66-6/h9-14,18-20,25,27-28,36,42-43,45H,7-8,15-17,21-24,26H2,1-6H3,(H,58,64)/t36-,42-,43-,45-/m0/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate?

methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate has a molecular weight of 910.02 g/mol, XLogP of 9.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-methyl-3-[(6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate is sourced from PubChem (CID 147854958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).