tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate

C40H40N4O5 — CID 140719383

About tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate (PubChem CID 140719383) has the molecular formula C40H40N4O5 and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
• PubChem CID: 140719383
• Molecular Formula: C40H40N4O5
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.30
• IUPAC Name: tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
• SMILES: Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)cn1-c1cc(O)ccc1C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H40N4O5/c1-27-21-30(37(46)44(31-15-7-5-8-16-31)32-17-9-6-10-18-32)26-42(27)36-23-34(45)19-20-35(36)38(47)43-25-29-14-12-11-13-28(29)22-33(43)24-41-39(48)49-40(2,3)4/h5-21,23,26,33,45H,22,24-25H2,1-4H3,(H,41,48)/t33-/m0/s1
• InChIKey: RVMNKVNXEGILBC-XIFFEERXSA-N
• XLogP: 7.56
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate (CID 140719383) is tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate is Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)cn1-c1cc(O)ccc1C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?

The InChIKey is RVMNKVNXEGILBC-XIFFEERXSA-N. The full InChI is InChI=1S/C40H40N4O5/c1-27-21-30(37(46)44(31-15-7-5-8-16-31)32-17-9-6-10-18-32)26-42(27)36-23-34(45)19-20-35(36)38(47)43-25-29-14-12-11-13-28(29)22-33(43)24-41-39(48)49-40(2,3)4/h5-21,23,26,33,45H,22,24-25H2,1-4H3,(H,41,48)/t33-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate has a molecular weight of 656.78 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-2-[2-[4-(diphenylcarbamoyl)-2-methylpyrrol-1-yl]-4-hydroxybenzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 140719383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).