2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C55H73N9O7 — CID 130371743

About 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-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-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 130371743) has the molecular formula C55H73N9O7 and a molecular weight of 972.24 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-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-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 130371743
• Molecular Formula: C55H73N9O7
• Molecular Weight: 972.24 g/mol
• Exact Mass: 971.56
• IUPAC Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1Cc2cc([C@H]3CC(C(=O)NC(Cc4ccccc4)c4ncc(C)o4)N(C(=O)[C@@H](NC(=O)CNC)C(C)(C)C)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C55H73N9O7/c1-33-28-58-51(71-33)42(24-34-16-11-10-12-17-34)60-50(68)44-27-39(32-64(44)53(70)48(55(5,6)7)62-46(66)30-57-9)36-22-23-37-26-43(49(67)59-41-21-15-19-35-18-13-14-20-40(35)41)63(31-38(37)25-36)52(69)47(54(2,3)4)61-45(65)29-56-8/h10-14,16-18,20,22-23,25,28,39,41-44,47-48,56-57H,15,19,21,24,26-27,29-32H2,1-9H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t39-,41?,42?,43?,44?,47?,48+/m0/s1
• InChIKey: RVMYHWDHGIPXKL-ATRIORJUSA-N
• XLogP: 4.72
• TPSA: 207.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.24
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-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-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 130371743) is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-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-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-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-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNCC(=O)NC(C(=O)N1Cc2cc([C@H]3CC(C(=O)NC(Cc4ccccc4)c4ncc(C)o4)N(C(=O)[C@@H](NC(=O)CNC)C(C)(C)C)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is RVMYHWDHGIPXKL-ATRIORJUSA-N. The full InChI is InChI=1S/C55H73N9O7/c1-33-28-58-51(71-33)42(24-34-16-11-10-12-17-34)60-50(68)44-27-39(32-64(44)53(70)48(55(5,6)7)62-46(66)30-57-9)36-22-23-37-26-43(49(67)59-41-21-15-19-35-18-13-14-20-40(35)41)63(31-38(37)25-36)52(69)47(54(2,3)4)61-45(65)29-56-8/h10-14,16-18,20,22-23,25,28,39,41-44,47-48,56-57H,15,19,21,24,26-27,29-32H2,1-9H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t39-,41?,42?,43?,44?,47?,48+/m0/s1.

What are the key properties of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-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-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 972.24 g/mol, XLogP of 4.72, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 130371743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).