tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C29H44Cl2N4O5 — CID 70028403

About tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 70028403) has the molecular formula C29H44Cl2N4O5 and a molecular weight of 599.60 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 70028403
• Molecular Formula: C29H44Cl2N4O5
• Molecular Weight: 599.60 g/mol
• Exact Mass: 598.27
• IUPAC Name: tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2CCCCCC2CO)CC1
• InChI: InChI=1S/C29H44Cl2N4O5/c1-29(2,3)40-26(37)17-23(32)27(38)33-24(15-19-9-10-21(30)16-22(19)31)28(39)35-13-11-34(12-14-35)25-8-6-4-5-7-20(25)18-36/h9-10,16,20,23-25,36H,4-8,11-15,17-18,32H2,1-3H3,(H,33,38)
• InChIKey: DHSMYNHADHFXMR-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 70028403) is tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2CCCCCC2CO)CC1.

What is the InChIKey of tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is DHSMYNHADHFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44Cl2N4O5/c1-29(2,3)40-26(37)17-23(32)27(38)33-24(15-19-9-10-21(30)16-22(19)31)28(39)35-13-11-34(12-14-35)25-8-6-4-5-7-20(25)18-36/h9-10,16,20,23-25,36H,4-8,11-15,17-18,32H2,1-3H3,(H,33,38).

What are the key properties of tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 599.60 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 70028403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).