methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H59N9O7 — CID 56947585

About methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56947585) has the molecular formula C47H59N9O7 and a molecular weight of 862.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56947585
• Molecular Formula: C47H59N9O7
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(C)(C)C)c2c-3[nH]c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(C)C
• InChI: InChI=1S/C47H59N9O7/c1-24(2)37(53-45(59)61-8)43(57)55-18-10-12-33(55)41-48-22-31(51-41)26-15-17-30-29(20-26)36-39(50-30)28-16-14-27(21-35(28)63-40(36)47(5,6)7)32-23-49-42(52-32)34-13-11-19-56(34)44(58)38(25(3)4)54-46(60)62-9/h14-17,20-25,33-34,37-38,40,50H,10-13,18-19H2,1-9H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t33-,34-,37-,38-,40?/m0/s1
• InChIKey: SNGJINPZRNWEEZ-ZHOUJUFOSA-N
• XLogP: 8.18
• TPSA: 199.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56947585) is methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(C)(C)C)c2c-3[nH]c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SNGJINPZRNWEEZ-ZHOUJUFOSA-N. The full InChI is InChI=1S/C47H59N9O7/c1-24(2)37(53-45(59)61-8)43(57)55-18-10-12-33(55)41-48-22-31(51-41)26-15-17-30-29(20-26)36-39(50-30)28-16-14-27(21-35(28)63-40(36)47(5,6)7)32-23-49-42(52-32)34-13-11-19-56(34)44(58)38(25(3)4)54-46(60)62-9/h14-17,20-25,33-34,37-38,40,50H,10-13,18-19H2,1-9H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t33-,34-,37-,38-,40?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 862.05 g/mol, XLogP of 8.18, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-tert-butyl-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydrochromeno[4,3-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56947585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).