2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H39N5O4 — CID 126517268

About 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126517268) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 126517268
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1Cc2cc(NC=O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C30H39N5O4/c1-30(2,3)27(34-26(37)16-31-4)29(39)35-17-21-14-22(32-18-36)13-12-20(21)15-25(35)28(38)33-24-11-7-9-19-8-5-6-10-23(19)24/h5-6,8,10,12-14,18,24-25,27,31H,7,9,11,15-17H2,1-4H3,(H,32,36)(H,33,38)(H,34,37)
• InChIKey: ABVQJUSBEJMMFY-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126517268) is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNCC(=O)NC(C(=O)N1Cc2cc(NC=O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ABVQJUSBEJMMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-30(2,3)27(34-26(37)16-31-4)29(39)35-17-21-14-22(32-18-36)13-12-20(21)15-25(35)28(38)33-24-11-7-9-19-8-5-6-10-23(19)24/h5-6,8,10,12-14,18,24-25,27,31H,7,9,11,15-17H2,1-4H3,(H,32,36)(H,33,38)(H,34,37).

What are the key properties of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126517268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).