methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

C47H57N5O7 — CID 146780620

About methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (PubChem CID 146780620) has the molecular formula C47H57N5O7 and a molecular weight of 804.00 g/mol. Its IUPAC name is methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• PubChem CID: 146780620
• Molecular Formula: C47H57N5O7
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.43
• IUPAC Name: methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOC1
• InChI: InChI=1S/C47H57N5O7/c1-28(2)42(49-46(55)57-3)44(53)52-22-7-11-41(52)39-24-34(26-48-39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)37-25-38(36-9-5-8-35(36)37)40-10-6-21-51(40)45(54)43(50-47(56)58-4)33-20-23-59-27-33/h12-19,26,28,33,40-43H,5-11,20-25,27H2,1-4H3,(H,49,55)(H,50,56)/t33?,40?,41-,42-,43?/m0/s1
• InChIKey: RTPFHBFNVRRVAM-BKWIFZQPSA-N
• XLogP: 7.30
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (CID 146780620) is methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOC1.

What is the InChIKey of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The InChIKey is RTPFHBFNVRRVAM-BKWIFZQPSA-N. The full InChI is InChI=1S/C47H57N5O7/c1-28(2)42(49-46(55)57-3)44(53)52-22-7-11-41(52)39-24-34(26-48-39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)37-25-38(36-9-5-8-35(36)37)40-10-6-21-51(40)45(54)43(50-47(56)58-4)33-20-23-59-27-33/h12-19,26,28,33,40-43H,5-11,20-25,27H2,1-4H3,(H,49,55)(H,50,56)/t33?,40?,41-,42-,43?/m0/s1.

What are the key properties of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate has a molecular weight of 804.00 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 146780620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).