[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate

C42H45N3O6 — CID 4133916

About [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate (PubChem CID 4133916) has the molecular formula C42H45N3O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate
• PubChem CID: 4133916
• Molecular Formula: C42H45N3O6
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.33
• IUPAC Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C42H45N3O6/c1-3-12-33(25-39(47)45-26-35-19-11-10-18-32(35)24-37(45)27-46)40(48)44-38(41(49)43-36-21-20-30-16-8-9-17-31(30)23-36)28-51-42(50)34(13-4-2)22-29-14-6-5-7-15-29/h3-11,14-21,23,33-34,37-38,46H,1-2,12-13,22,24-28H2,(H,43,49)(H,44,48)
• InChIKey: UUUKTMJFAOWCLX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate?

The IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate (CID 4133916) is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate.

What is the SMILES notation for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate?

The canonical SMILES for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate is C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate?

The InChIKey is UUUKTMJFAOWCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O6/c1-3-12-33(25-39(47)45-26-35-19-11-10-18-32(35)24-37(45)27-46)40(48)44-38(41(49)43-36-21-20-30-16-8-9-17-31(30)23-36)28-51-42(50)34(13-4-2)22-29-14-6-5-7-15-29/h3-11,14-21,23,33-34,37-38,46H,1-2,12-13,22,24-28H2,(H,43,49)(H,44,48).

What are the key properties of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate?

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate has a molecular weight of 687.84 g/mol, XLogP of 5.77, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-benzylpent-4-enoate is sourced from PubChem (CID 4133916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).