methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C46H57N5O8 — CID 157238549

About methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 157238549) has the molecular formula C46H57N5O8 and a molecular weight of 807.99 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 157238549
• Molecular Formula: C46H57N5O8
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.42
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc3)cc2)C1)[C@@H](C)OC
• InChI: InChI=1S/C46H57N5O8/c1-27(56-3)41(48-45(54)58-5)43(52)50-22-8-12-39(50)37-25-36(34-10-7-11-35(34)37)32-20-18-30(19-21-32)29-14-16-31(17-15-29)33-24-38(47-26-33)40-13-9-23-51(40)44(53)42(28(2)57-4)49-46(55)59-6/h14-21,26-28,39-42H,7-13,22-25H2,1-6H3,(H,48,54)(H,49,55)/t27-,28-,39-,40+,41+,42+/m1/s1
• InChIKey: HIRUCWQOYYSFQB-CKNLSILGSA-N
• XLogP: 6.68
• TPSA: 148.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 157238549) is methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc3)cc2)C1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is HIRUCWQOYYSFQB-CKNLSILGSA-N. The full InChI is InChI=1S/C46H57N5O8/c1-27(56-3)41(48-45(54)58-5)43(52)50-22-8-12-39(50)37-25-36(34-10-7-11-35(34)37)32-20-18-30(19-21-32)29-14-16-31(17-15-29)33-24-38(47-26-33)40-13-9-23-51(40)44(53)42(28(2)57-4)49-46(55)59-6/h14-21,26-28,39-42H,7-13,22-25H2,1-6H3,(H,48,54)(H,49,55)/t27-,28-,39-,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 807.99 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2R)-2-[3-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157238549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).