methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N6O7 — CID 140809161

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140809161) has the molecular formula C44H54N6O7 and a molecular weight of 778.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-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-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140809161
• Molecular Formula: C44H54N6O7
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-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(c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)c5c4OCC5)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C44H54N6O7/c1-25(2)36(47-43(53)55-5)41(51)49-20-7-9-34(49)33-23-31(24-45-33)29-13-11-27(12-14-29)28-15-17-30(18-16-28)38-40-32(19-22-57-40)39(46-38)35-10-8-21-50(35)42(52)37(26(3)4)48-44(54)56-6/h11-18,24-26,34-37,46H,7-10,19-23H2,1-6H3,(H,47,53)(H,48,54)/t34-,35-,36-,37-/m0/s1
• InChIKey: VKIWARKCDWEBHW-BQYLNSIHSA-N
• XLogP: 6.88
• TPSA: 154.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-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-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140809161) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-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-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-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-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-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(c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)c5c4OCC5)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VKIWARKCDWEBHW-BQYLNSIHSA-N. The full InChI is InChI=1S/C44H54N6O7/c1-25(2)36(47-43(53)55-5)41(51)49-20-7-9-34(49)33-23-31(24-45-33)29-13-11-27(12-14-29)28-15-17-30(18-16-28)38-40-32(19-22-57-40)39(46-38)35-10-8-21-50(35)42(52)37(26(3)4)48-44(54)56-6/h11-18,24-26,34-37,46H,7-10,19-23H2,1-6H3,(H,47,53)(H,48,54)/t34-,35-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.95 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-dihydro-2H-furo[2,3-c]pyrrol-6-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).