tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate

C49H77N7O11 — CID 145173094

About tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 145173094) has the molecular formula C49H77N7O11 and a molecular weight of 940.19 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 145173094
• Molecular Formula: C49H77N7O11
• Molecular Weight: 940.19 g/mol
• Exact Mass: 939.57
• IUPAC Name: tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: CN(CC(=O)NC(C(=O)N1CC(NC(=O)COCCOCCOCCOCCN2CCN(C/C=C/C=O)CC2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C49H77N7O11/c1-49(2,3)67-48(62)53(4)35-43(58)52-45(38-14-6-5-7-15-38)47(61)56-34-39(33-42(56)46(60)51-41-18-12-16-37-13-8-9-17-40(37)41)50-44(59)36-66-32-31-65-30-29-64-28-27-63-26-24-55-22-20-54(21-23-55)19-10-11-25-57/h8-11,13,17,25,38-39,41-42,45H,5-7,12,14-16,18-24,26-36H2,1-4H3,(H,50,59)(H,51,60)(H,52,58)/b11-10+/t39?,41-,42?,45?/m1/s1
• InChIKey: FIVGMQYGRODDBS-NCBMKMBLSA-N
• XLogP: 2.64
• TPSA: 197.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.19
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 145173094) is tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)NC(C(=O)N1CC(NC(=O)COCCOCCOCCOCCN2CCN(C/C=C/C=O)CC2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is FIVGMQYGRODDBS-NCBMKMBLSA-N. The full InChI is InChI=1S/C49H77N7O11/c1-49(2,3)67-48(62)53(4)35-43(58)52-45(38-14-6-5-7-15-38)47(61)56-34-39(33-42(56)46(60)51-41-18-12-16-37-13-8-9-17-40(37)41)50-44(59)36-66-32-31-65-30-29-64-28-27-63-26-24-55-22-20-54(21-23-55)19-10-11-25-57/h8-11,13,17,25,38-39,41-42,45H,5-7,12,14-16,18-24,26-36H2,1-4H3,(H,50,59)(H,51,60)(H,52,58)/b11-10+/t39?,41-,42?,45?/m1/s1.

What are the key properties of tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate?

tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 940.19 g/mol, XLogP of 2.64, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-cyclohexyl-2-oxo-2-[4-[[2-[2-[2-[2-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 145173094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).