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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H61N5O8 — CID 158271406

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]-2,4,5,6-tetrahydropentalen-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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 158271406) has the molecular formula C50H61N5O8 and a molecular weight of 860.06 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]-2,4,5,6-tetrahydropentalen-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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 158271406
• Molecular Formula: C50H61N5O8
• Molecular Weight: 860.06 g/mol
• Exact Mass: 859.45
• 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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOCC5)C4)cc3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C50H61N5O8/c1-60-49(58)52-45(35-18-24-62-25-19-35)47(56)54-22-4-8-43(54)41-29-40(38-6-3-7-39(38)41)34-16-14-32(15-17-34)31-10-12-33(13-11-31)37-28-42(51-30-37)44-9-5-23-55(44)48(57)46(53-50(59)61-2)36-20-26-63-27-21-36/h10-17,30,35-36,43-46H,3-9,18-29H2,1-2H3,(H,52,58)(H,53,59)/t43?,44-,45?,46?/m0/s1
• InChIKey: GJBNGJUHODXURC-GNXGXNKQSA-N
• XLogP: 7.46
• TPSA: 148.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.06
LogP ≤ 5	7.46
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]-2,4,5,6-tetrahydropentalen-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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 158271406) 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]-2,4,5,6-tetrahydropentalen-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]-2,4,5,6-tetrahydropentalen-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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=C2CCCC2=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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is GJBNGJUHODXURC-GNXGXNKQSA-N. The full InChI is InChI=1S/C50H61N5O8/c1-60-49(58)52-45(35-18-24-62-25-19-35)47(56)54-22-4-8-43(54)41-29-40(38-6-3-7-39(38)41)34-16-14-32(15-17-34)31-10-12-33(13-11-31)37-28-42(51-30-37)44-9-5-23-55(44)48(57)46(53-50(59)61-2)36-20-26-63-27-21-36/h10-17,30,35-36,43-46H,3-9,18-29H2,1-2H3,(H,52,58)(H,53,59)/t43?,44-,45?,46?/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]-2,4,5,6-tetrahydropentalen-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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 860.06 g/mol, XLogP of 7.46, 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]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 158271406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).