tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C65H85N9O9 — CID 123333883

About tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123333883) has the molecular formula C65H85N9O9 and a molecular weight of 1136.45 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 123333883
• Molecular Formula: C65H85N9O9
• Molecular Weight: 1136.45 g/mol
• Exact Mass: 1135.65
• IUPAC Name: tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COCC(c1ccccc1)N(Cc1ccc2c(ccn2C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)c1)C(=O)C1Cc2ccccc2CN1C(=O)C(N)C(C)(C)C
• InChI: InChI=1S/C65H85N9O9/c1-40(70(11)62(81)83-65(8,9)10)56(75)69-55(64(5,6)7)60(79)74-38-47(35-51(74)57(76)68-49-28-20-26-42-21-18-19-27-48(42)49)67-61(80)71-32-31-45-33-41(29-30-50(45)71)36-72(53(39-82-12)43-22-14-13-15-23-43)58(77)52-34-44-24-16-17-25-46(44)37-73(52)59(78)54(66)63(2,3)4/h13-19,21-25,27,29-33,40,47,49,51-55H,20,26,28,34-39,66H2,1-12H3,(H,67,80)(H,68,76)(H,69,75)
• InChIKey: XOBLYUYXBNUYOO-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 217.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.45
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 123333883) is tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COCC(c1ccccc1)N(Cc1ccc2c(ccn2C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)c1)C(=O)C1Cc2ccccc2CN1C(=O)C(N)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is XOBLYUYXBNUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H85N9O9/c1-40(70(11)62(81)83-65(8,9)10)56(75)69-55(64(5,6)7)60(79)74-38-47(35-51(74)57(76)68-49-28-20-26-42-21-18-19-27-48(42)49)67-61(80)71-32-31-45-33-41(29-30-50(45)71)36-72(53(39-82-12)43-22-14-13-15-23-43)58(77)52-34-44-24-16-17-25-46(44)37-73(52)59(78)54(66)63(2,3)4/h13-19,21-25,27,29-33,40,47,49,51-55H,20,26,28,34-39,66H2,1-12H3,(H,67,80)(H,68,76)(H,69,75).

What are the key properties of tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1136.45 g/mol, XLogP of 8.19, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123333883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).