methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H53N7O8 — CID 148842610

About methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 148842610) has the molecular formula C48H53N7O8 and a molecular weight of 855.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 148842610
• Molecular Formula: C48H53N7O8
• Molecular Weight: 855.99 g/mol
• Exact Mass: 855.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(C2CC2)=C[C@H]1C1=NC=C(c2ccc3c(=O)c4cc(-c5cnc([C@@H]6C=C(C7CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)C1)C(C)C
• InChI: InChI=1S/C48H53N7O8/c1-24(2)41(52-47(59)61-5)45(57)54-22-31(26-7-8-26)17-37(54)35-16-30(20-49-35)28-11-13-33-40(19-28)63-39-14-12-29(15-34(39)43(33)56)36-21-50-44(51-36)38-18-32(27-9-10-27)23-55(38)46(58)42(25(3)4)53-48(60)62-6/h11-15,17-21,24-27,37-38,41-42H,7-10,16,22-23H2,1-6H3,(H,50,51)(H,52,59)(H,53,60)/t37-,38-,41-,42-/m0/s1
• InChIKey: OVVLUMGFQUSVAO-MXAOVZPPSA-N
• XLogP: 7.05
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.99
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 148842610) is methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(C2CC2)=C[C@H]1C1=NC=C(c2ccc3c(=O)c4cc(-c5cnc([C@@H]6C=C(C7CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OVVLUMGFQUSVAO-MXAOVZPPSA-N. The full InChI is InChI=1S/C48H53N7O8/c1-24(2)41(52-47(59)61-5)45(57)54-22-31(26-7-8-26)17-37(54)35-16-30(20-49-35)28-11-13-33-40(19-28)63-39-14-12-29(15-34(39)43(33)56)36-21-50-44(51-36)38-18-32(27-9-10-27)23-55(38)46(58)42(25(3)4)53-48(60)62-6/h11-15,17-21,24-27,37-38,41-42H,7-10,16,22-23H2,1-6H3,(H,50,51)(H,52,59)(H,53,60)/t37-,38-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.99 g/mol, XLogP of 7.05, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-4-cyclopropyl-2-[4-[7-[2-[(2S)-4-cyclopropyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 148842610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).