(3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C41H44FN5O3 — CID 118323281

About (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 118323281) has the molecular formula C41H44FN5O3 and a molecular weight of 673.83 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 118323281
• Molecular Formula: C41H44FN5O3
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.34
• IUPAC Name: (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: C[C@H](c1ccccc1F)N(Cc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)cc1)C(=O)[C@@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C41H44FN5O3/c1-26(33-13-6-7-15-35(33)42)47(41(50)38-21-30-10-2-3-11-31(30)23-43-38)25-27-17-19-29(20-18-27)39(48)45-32-22-37(44-24-32)40(49)46-36-16-8-12-28-9-4-5-14-34(28)36/h2-7,9-11,13-15,17-20,26,32,36-38,43-44H,8,12,16,21-25H2,1H3,(H,45,48)(H,46,49)/t26-,32+,36-,37+,38+/m1/s1
• InChIKey: CVMFOZCQBGNRLP-DKLNXHKSSA-N
• XLogP: 5.28
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 118323281) is (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is C[C@H](c1ccccc1F)N(Cc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)cc1)C(=O)[C@@H]1Cc2ccccc2CN1.

What is the InChIKey of (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is CVMFOZCQBGNRLP-DKLNXHKSSA-N. The full InChI is InChI=1S/C41H44FN5O3/c1-26(33-13-6-7-15-35(33)42)47(41(50)38-21-30-10-2-3-11-31(30)23-43-38)25-27-17-19-29(20-18-27)39(48)45-32-22-37(44-24-32)40(49)46-36-16-8-12-28-9-4-5-14-34(28)36/h2-7,9-11,13-15,17-20,26,32,36-38,43-44H,8,12,16,21-25H2,1H3,(H,45,48)(H,46,49)/t26-,32+,36-,37+,38+/m1/s1.

What are the key properties of (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 673.83 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[4-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 118323281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).