methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H58N6O8 — CID 148753244

About methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 148753244) has the molecular formula C52H58N6O8 and a molecular weight of 895.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 148753244
• Molecular Formula: C52H58N6O8
• Molecular Weight: 895.07 g/mol
• Exact Mass: 894.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(c2ccccc2)C2=C3COc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)ccc32)C1)C(C)C
• InChI: InChI=1S/C52H58N6O8/c1-29(2)46(55-51(61)63-5)49(59)57-20-10-14-41(57)39-22-34(26-53-39)32-17-19-37-43(24-32)65-28-38-36-18-16-33(25-44(36)66-48(45(37)38)31-12-8-7-9-13-31)35-23-40(54-27-35)42-15-11-21-58(42)50(60)47(30(3)4)56-52(62)64-6/h7-9,12-13,16-19,24-27,29-30,41-42,46-48H,10-11,14-15,20-23,28H2,1-6H3,(H,55,61)(H,56,62)/t41-,42-,46-,47-,48?/m0/s1
• InChIKey: OFCIBJHLUYRRRP-SGSJPLKQSA-N
• XLogP: 8.24
• TPSA: 160.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.07
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 148753244) is methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OC(c2ccccc2)C2=C3COc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)ccc32)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OFCIBJHLUYRRRP-SGSJPLKQSA-N. The full InChI is InChI=1S/C52H58N6O8/c1-29(2)46(55-51(61)63-5)49(59)57-20-10-14-41(57)39-22-34(26-53-39)32-17-19-37-43(24-32)65-28-38-36-18-16-33(25-44(36)66-48(45(37)38)31-12-8-7-9-13-31)35-23-40(54-27-35)42-15-11-21-58(42)50(60)47(30(3)4)56-52(62)64-6/h7-9,12-13,16-19,24-27,29-30,41-42,46-48H,10-11,14-15,20-23,28H2,1-6H3,(H,55,61)(H,56,62)/t41-,42-,46-,47-,48?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 895.07 g/mol, XLogP of 8.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 148753244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).