methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

C48H59N5O7 — CID 148836133

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]-4,5,6,7-tetrahydro-2H-inden-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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (PubChem CID 148836133) has the molecular formula C48H59N5O7 and a molecular weight of 818.03 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]-4,5,6,7-tetrahydro-2H-inden-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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• PubChem CID: 148836133
• Molecular Formula: C48H59N5O7
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.44
• 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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=C2CCCCC2=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/C48H59N5O7/c1-29(2)43(50-47(56)58-3)45(54)53-23-8-12-42(53)40-25-35(27-49-40)32-15-13-30(14-16-32)31-17-19-33(20-18-31)38-26-39(37-10-6-5-9-36(37)38)41-11-7-22-52(41)46(55)44(51-48(57)59-4)34-21-24-60-28-34/h13-20,27,29,34,41-44H,5-12,21-26,28H2,1-4H3,(H,50,56)(H,51,57)/t34?,41?,42-,43-,44?/m0/s1
• InChIKey: OUPVLNGIMMPISL-NVRDDPJNSA-N
• XLogP: 7.69
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	7.69
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]-4,5,6,7-tetrahydro-2H-inden-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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (CID 148836133) 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]-4,5,6,7-tetrahydro-2H-inden-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]-4,5,6,7-tetrahydro-2H-inden-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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=C2CCCCC2=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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The InChIKey is OUPVLNGIMMPISL-NVRDDPJNSA-N. The full InChI is InChI=1S/C48H59N5O7/c1-29(2)43(50-47(56)58-3)45(54)53-23-8-12-42(53)40-25-35(27-49-40)32-15-13-30(14-16-32)31-17-19-33(20-18-31)38-26-39(37-10-6-5-9-36(37)38)41-11-7-22-52(41)46(55)44(51-48(57)59-4)34-21-24-60-28-34/h13-20,27,29,34,41-44H,5-12,21-26,28H2,1-4H3,(H,50,56)(H,51,57)/t34?,41?,42-,43-,44?/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]-4,5,6,7-tetrahydro-2H-inden-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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate has a molecular weight of 818.03 g/mol, XLogP of 7.69, 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]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 148836133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).