benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate

C26H37N5O5 — CID 140963673

IUPACbenzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C(N)=N/C(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)=C(N)C1(C)C
InChIInChI=1S/C26H37N5O5/c1-25(2,3)36-24(34)31-15-19(20(27)26(31,4)5)21(28)29-22(32)18-12-9-13-30(14-18)23(33)35-16-17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-16,27H2,1-5H3,(H2,28,29,32)/t18-/m1/s1
InChIKeyZPEYOCOIHAQLQH-GOSISDBHSA-N
MW499.61 g/mol
LogP3.16
Rot. Bonds4

About benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate

benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate (PubChem CID 140963673) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate
PubChem CID140963673
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Namebenzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C(N)=N/C(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)=C(N)C1(C)C
InChIInChI=1S/C26H37N5O5/c1-25(2,3)36-24(34)31-15-19(20(27)26(31,4)5)21(28)29-22(32)18-12-9-13-30(14-18)23(33)35-16-17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-16,27H2,1-5H3,(H2,28,29,32)/t18-/m1/s1
InChIKeyZPEYOCOIHAQLQH-GOSISDBHSA-N
XLogP3.16
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 140963661
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 67755128
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate (CID 140963673) is benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(/C(N)=N/C(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)=C(N)C1(C)C.
What is the InChIKey of benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZPEYOCOIHAQLQH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-25(2,3)36-24(34)31-15-19(20(27)26(31,4)5)21(28)29-22(32)18-12-9-13-30(14-18)23(33)35-16-17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-16,27H2,1-5H3,(H2,28,29,32)/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate?
benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 140963673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).