[1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C31H41N5O5 — CID 90083345

About [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 90083345) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 90083345
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CC(C(=O)NC(C(=O)N1Cc2ccc(N)cc2CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)O
• InChI: InChI=1S/C31H41N5O5/c1-18(35(5)30(40)41)27(37)34-26(31(2,3)4)29(39)36-17-20-13-14-22(32)15-21(20)16-25(36)28(38)33-24-12-8-10-19-9-6-7-11-23(19)24/h6-7,9,11,13-15,18,24-26H,8,10,12,16-17,32H2,1-5H3,(H,33,38)(H,34,37)(H,40,41)/t18?,24-,25?,26?/m1/s1
• InChIKey: RRIDXPFNWXTWBE-ROFYGORUSA-N
• XLogP: 3.25
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 90083345) is [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)NC(C(=O)N1Cc2ccc(N)cc2CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)O.

What is the InChIKey of [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is RRIDXPFNWXTWBE-ROFYGORUSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-18(35(5)30(40)41)27(37)34-26(31(2,3)4)29(39)36-17-20-13-14-22(32)15-21(20)16-25(36)28(38)33-24-12-8-10-19-9-6-7-11-23(19)24/h6-7,9,11,13-15,18,24-26H,8,10,12,16-17,32H2,1-5H3,(H,33,38)(H,34,37)(H,40,41)/t18?,24-,25?,26?/m1/s1.

What are the key properties of [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 563.70 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[6-amino-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90083345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).