tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate

C34H38Cl2N4O6S — CID 67437272

IUPACtert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CNC(=O)CC2c3ccccc3-c3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H38Cl2N4O6S/c1-34(2,3)46-33(43)39-16-14-22(15-17-39)20-37-32(42)21-38-31(41)19-30-26-10-5-4-8-24(26)25-9-6-7-11-29(25)40(30)47(44,45)23-12-13-27(35)28(36)18-23/h4-13,18,22,30H,14-17,19-21H2,1-3H3,(H,37,42)(H,38,41)
InChIKeyZPEHLHVAWZSWSP-UHFFFAOYSA-N
MW701.67 g/mol
LogP6.18
Rot. Bonds8

About tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 67437272) has the molecular formula C34H38Cl2N4O6S and a molecular weight of 701.67 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID67437272
Molecular FormulaC34H38Cl2N4O6S
Molecular Weight701.67 g/mol
Exact Mass700.19
IUPAC Nametert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CNC(=O)CC2c3ccccc3-c3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H38Cl2N4O6S/c1-34(2,3)46-33(43)39-16-14-22(15-17-39)20-37-32(42)21-38-31(41)19-30-26-10-5-4-8-24(26)25-9-6-7-11-29(25)40(30)47(44,45)23-12-13-27(35)28(36)18-23/h4-13,18,22,30H,14-17,19-21H2,1-3H3,(H,37,42)(H,38,41)
InChIKeyZPEHLHVAWZSWSP-UHFFFAOYSA-N
XLogP6.18
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetamide
CID 143492304
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 55543692
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
tert-butyl 4-[[(5-amino-6-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 22236490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate (CID 67437272) is tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)CNC(=O)CC2c3ccccc3-c3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZPEHLHVAWZSWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N4O6S/c1-34(2,3)46-33(43)39-16-14-22(15-17-39)20-37-32(42)21-38-31(41)19-30-26-10-5-4-8-24(26)25-9-6-7-11-29(25)40(30)47(44,45)23-12-13-27(35)28(36)18-23/h4-13,18,22,30H,14-17,19-21H2,1-3H3,(H,37,42)(H,38,41).
What are the key properties of tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 701.67 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67437272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).