methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C51H63N5O8 — CID 149367500

About methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 149367500) has the molecular formula C51H63N5O8 and a molecular weight of 874.09 g/mol. Its IUPAC name is methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 149367500
• Molecular Formula: C51H63N5O8
• Molecular Weight: 874.09 g/mol
• Exact Mass: 873.47
• IUPAC Name: methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=C2CCCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOCC5)C4)cc3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C51H63N5O8/c1-61-50(59)53-46(36-19-25-63-26-20-36)48(57)55-23-5-9-44(55)42-30-41(39-7-3-4-8-40(39)42)35-17-15-33(16-18-35)32-11-13-34(14-12-32)38-29-43(52-31-38)45-10-6-24-56(45)49(58)47(54-51(60)62-2)37-21-27-64-28-22-37/h11-18,31,36-37,44-47H,3-10,19-30H2,1-2H3,(H,53,59)(H,54,60)/t44?,45-,46?,47?/m0/s1
• InChIKey: YJDJWLAGHICYPT-XMFOALSLSA-N
• XLogP: 7.85
• TPSA: 148.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.09
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 149367500) is methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=C2CCCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOCC5)C4)cc3)cc2)C1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is YJDJWLAGHICYPT-XMFOALSLSA-N. The full InChI is InChI=1S/C51H63N5O8/c1-61-50(59)53-46(36-19-25-63-26-20-36)48(57)55-23-5-9-44(55)42-30-41(39-7-3-4-8-40(39)42)35-17-15-33(16-18-35)32-11-13-34(14-12-32)38-29-43(52-31-38)45-10-6-24-56(45)49(58)47(54-51(60)62-2)37-21-27-64-28-22-37/h11-18,31,36-37,44-47H,3-10,19-30H2,1-2H3,(H,53,59)(H,54,60)/t44?,45-,46?,47?/m0/s1.

What are the key properties of methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 874.09 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[3-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-4,5,6,7-tetrahydro-2H-inden-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 149367500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).