methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C26H40N6O4S — CID 156819615

IUPACmethyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCNCCCCC(NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(C2CCCN(C(=O)OC)C2)cs1
InChIInChI=1S/C26H40N6O4S/c1-26(2,3)32-14-11-19(16-32)22(33)28-20(10-6-7-12-27-4)23(34)30-24-29-21(17-37-24)18-9-8-13-31(15-18)25(35)36-5/h11,14,16-18,20,27H,6-10,12-13,15H2,1-5H3,(H,28,33)(H,29,30,34)
InChIKeyMLJGYGSEKINGAO-UHFFFAOYSA-N
MW532.71 g/mol
LogP3.77
Rot. Bonds10

About methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate

methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 156819615) has the molecular formula C26H40N6O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID156819615
Molecular FormulaC26H40N6O4S
Molecular Weight532.71 g/mol
Exact Mass532.28
IUPAC Namemethyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCNCCCCC(NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(C2CCCN(C(=O)OC)C2)cs1
InChIInChI=1S/C26H40N6O4S/c1-26(2,3)32-14-11-19(16-32)22(33)28-20(10-6-7-12-27-4)23(34)30-24-29-21(17-37-24)18-9-8-13-31(15-18)25(35)36-5/h11,14,16-18,20,27H,6-10,12-13,15H2,1-5H3,(H,28,33)(H,29,30,34)
InChIKeyMLJGYGSEKINGAO-UHFFFAOYSA-N
XLogP3.77
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 156820530
1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154668322
methyl 3-(2-amino-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 156820250
tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 166682075
1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154669359
N-[2-[[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
CID 156819862
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 47200519
1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
CID 154667601
N-[4-[1-[2-(dimethylamino)acetyl]piperidin-3-yl]-1,3-thiazol-2-yl]acetamide
CID 110258692
(2R)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806028
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806027
N-[4-[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]-1,3-thiazol-2-yl]acetamide
CID 95828395

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 156819615) is methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate is CNCCCCC(NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(C2CCCN(C(=O)OC)C2)cs1.
What is the InChIKey of methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is MLJGYGSEKINGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O4S/c1-26(2,3)32-14-11-19(16-32)22(33)28-20(10-6-7-12-27-4)23(34)30-24-29-21(17-37-24)18-9-8-13-31(15-18)25(35)36-5/h11,14,16-18,20,27H,6-10,12-13,15H2,1-5H3,(H,28,33)(H,29,30,34).
What are the key properties of methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 532.71 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-[(1-tert-butylpyrrole-3-carbonyl)amino]-6-(methylamino)hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156819615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).