tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate

C31H41N5O5 — CID 171676270

IUPACtert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)[C@H]4CC[C@H](C)N(C(=O)OC(C)(C)C)C4)CC3)cc2)c1
InChIInChI=1S/C31H41N5O5/c1-21-9-10-24(20-36(21)30(40)41-31(3,4)5)29(39)35-17-15-34(16-18-35)27-13-11-25(12-14-27)33-28(38)23-7-6-8-26(19-23)32-22(2)37/h6-8,11-14,19,21,24H,9-10,15-18,20H2,1-5H3,(H,32,37)(H,33,38)/t21-,24-/m0/s1
InChIKeyNVMHUGLIQDSJTP-URXFXBBRSA-N
MW563.70 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate (PubChem CID 171676270) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate
PubChem CID171676270
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Nametert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)[C@H]4CC[C@H](C)N(C(=O)OC(C)(C)C)C4)CC3)cc2)c1
InChIInChI=1S/C31H41N5O5/c1-21-9-10-24(20-36(21)30(40)41-31(3,4)5)29(39)35-17-15-34(16-18-35)27-13-11-25(12-14-27)33-28(38)23-7-6-8-26(19-23)32-22(2)37/h6-8,11-14,19,21,24H,9-10,15-18,20H2,1-5H3,(H,32,37)(H,33,38)/t21-,24-/m0/s1
InChIKeyNVMHUGLIQDSJTP-URXFXBBRSA-N
XLogP4.58
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
CID 67654658
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9272112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate (CID 171676270) is tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate is CC(=O)Nc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)[C@H]4CC[C@H](C)N(C(=O)OC(C)(C)C)C4)CC3)cc2)c1.
What is the InChIKey of tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is NVMHUGLIQDSJTP-URXFXBBRSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-21-9-10-24(20-36(21)30(40)41-31(3,4)5)29(39)35-17-15-34(16-18-35)27-13-11-25(12-14-27)33-28(38)23-7-6-8-26(19-23)32-22(2)37/h6-8,11-14,19,21,24H,9-10,15-18,20H2,1-5H3,(H,32,37)(H,33,38)/t21-,24-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 171676270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).