methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H54N10O6 — CID 77384195

About methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 77384195) has the molecular formula C50H54N10O6 and a molecular weight of 891.05 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 77384195
• Molecular Formula: C50H54N10O6
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.42
• IUPAC Name: methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)NC6CC6)c6ccccc6)[nH]5)cc4)ncc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C50H54N10O6/c1-65-50(64)58-44(33-19-23-66-24-20-33)48(62)60-22-6-10-42(60)46-53-29-40(56-46)35-16-15-34-26-38(51-27-36(34)25-35)30-11-13-31(14-12-30)39-28-52-45(55-39)41-9-5-21-59(41)47(61)43(32-7-3-2-4-8-32)57-49(63)54-37-17-18-37/h2-4,7-8,11-16,25-29,33,37,41-44H,5-6,9-10,17-24H2,1H3,(H,52,55)(H,53,56)(H,58,64)(H2,54,57,63)
• InChIKey: DXYXJMLMENFFHF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 199.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 77384195) is methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)NC6CC6)c6ccccc6)[nH]5)cc4)ncc3c2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is DXYXJMLMENFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N10O6/c1-65-50(64)58-44(33-19-23-66-24-20-33)48(62)60-22-6-10-42(60)46-53-29-40(56-46)35-16-15-34-26-38(51-27-36(34)25-35)30-11-13-31(14-12-30)39-28-52-45(55-39)41-9-5-21-59(41)47(61)43(32-7-3-2-4-8-32)57-49(63)54-37-17-18-37/h2-4,7-8,11-16,25-29,33,37,41-44H,5-6,9-10,17-24H2,1H3,(H,52,55)(H,53,56)(H,58,64)(H2,54,57,63).

What are the key properties of methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 891.05 g/mol, XLogP of 7.36, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[3-[4-[2-[1-[2-(cyclopropylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 77384195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).