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

C52H61N5O7 — CID 159997622

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

methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 159997622) has the molecular formula C52H61N5O7 and a molecular weight of 868.09 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 159997622
• Molecular Formula: C52H61N5O7
• Molecular Weight: 868.09 g/mol
• Exact Mass: 867.46
• IUPAC Name: methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(C5=C6CCCC6=C(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)C1)C1CCOCC1
• InChI: InChI=1S/C52H61N5O7/c1-31(2)47(54-51(60)62-3)49(58)56-22-6-10-45(56)43-29-42(40-8-5-9-41(40)43)33-14-12-32(13-15-33)35-16-17-37-27-38(19-18-36(37)26-35)39-28-44(53-30-39)46-11-7-23-57(46)50(59)48(55-52(61)63-4)34-20-24-64-25-21-34/h12-19,26-27,30-31,34,45-48H,5-11,20-25,28-29H2,1-4H3,(H,54,60)(H,55,61)/t45?,46-,47-,48?/m0/s1
• InChIKey: RCJYMDUVFPMXDD-RTTAAVHHSA-N
• XLogP: 8.84
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.09
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 159997622) is methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(C5=C6CCCC6=C(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)C1)C1CCOCC1.

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

The InChIKey is RCJYMDUVFPMXDD-RTTAAVHHSA-N. The full InChI is InChI=1S/C52H61N5O7/c1-31(2)47(54-51(60)62-3)49(58)56-22-6-10-45(56)43-29-42(40-8-5-9-41(40)43)33-14-12-32(13-15-33)35-16-17-37-27-38(19-18-36(37)26-35)39-28-44(53-30-39)46-11-7-23-57(46)50(59)48(55-52(61)63-4)34-20-24-64-25-21-34/h12-19,26-27,30-31,34,45-48H,5-11,20-25,28-29H2,1-4H3,(H,54,60)(H,55,61)/t45?,46-,47-,48?/m0/s1.

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

methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 868.09 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 159997622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).