tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate

C30H45Cl2N7O4 — CID 177061997

About tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 177061997) has the molecular formula C30H45Cl2N7O4 and a molecular weight of 638.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 177061997
• Molecular Formula: C30H45Cl2N7O4
• Molecular Weight: 638.64 g/mol
• Exact Mass: 637.29
• IUPAC Name: tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)CN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C30H45Cl2N7O4/c1-21-19-39(23-7-8-24(31)25(32)18-23)35-28(21)34-26(40)6-5-11-33-27(41)20-36-12-9-22(10-13-36)37-14-16-38(17-15-37)29(42)43-30(2,3)4/h7-8,18,21-22H,5-6,9-17,19-20H2,1-4H3,(H,33,41)(H,34,35,40)
• InChIKey: FPJZYLPKCARQLX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate (CID 177061997) is tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate is CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)CN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is FPJZYLPKCARQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45Cl2N7O4/c1-21-19-39(23-7-8-24(31)25(32)18-23)35-28(21)34-26(40)6-5-11-33-27(41)20-36-12-9-22(10-13-36)37-14-16-38(17-15-37)29(42)43-30(2,3)4/h7-8,18,21-22H,5-6,9-17,19-20H2,1-4H3,(H,33,41)(H,34,35,40).

What are the key properties of tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 638.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177061997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).