tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate

C29H37N3O5 — CID 165118326

IUPACtert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C29H37N3O5/c1-28(2,3)36-26(34)30-17-15-20-7-13-24(14-8-20)31-25(33)22-11-9-21(10-12-22)23-16-18-32(19-23)27(35)37-29(4,5)6/h7-14,16H,15,17-19H2,1-6H3,(H,30,34)(H,31,33)
InChIKeyONNDDHIMRJSDER-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 165118326) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID165118326
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C29H37N3O5/c1-28(2,3)36-26(34)30-17-15-20-7-13-24(14-8-20)31-25(33)22-11-9-21(10-12-22)23-16-18-32(19-23)27(35)37-29(4,5)6/h7-14,16H,15,17-19H2,1-6H3,(H,30,34)(H,31,33)
InChIKeyONNDDHIMRJSDER-UHFFFAOYSA-N
XLogP5.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate
CID 167189321
tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165119071
tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843324
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 175769529
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118130
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 165118326) is tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)NCCc1ccc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)C3)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ONNDDHIMRJSDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-28(2,3)36-26(34)30-17-15-20-7-13-24(14-8-20)31-25(33)22-11-9-21(10-12-22)23-16-18-32(19-23)27(35)37-29(4,5)6/h7-14,16H,15,17-19H2,1-6H3,(H,30,34)(H,31,33).
What are the key properties of tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 165118326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).