tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate

C27H35N5O4 — CID 121471279

IUPACtert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOc1ccc(C[C@@H](NC(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H35N5O4/c1-27(2,3)36-26(34)32-15-7-8-19(17-32)28-25(33)31-23(16-18-11-13-20(35-4)14-12-18)24-29-21-9-5-6-10-22(21)30-24/h5-6,9-14,19,23H,7-8,15-17H2,1-4H3,(H,29,30)(H2,28,31,33)/t19-,23+/m0/s1
InChIKeyXPHJAMLJXDGLBF-WMZHIEFXSA-N
MW493.61 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 121471279) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID121471279
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Nametert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOc1ccc(C[C@@H](NC(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H35N5O4/c1-27(2,3)36-26(34)32-15-7-8-19(17-32)28-25(33)31-23(16-18-11-13-20(35-4)14-12-18)24-29-21-9-5-6-10-22(21)30-24/h5-6,9-14,19,23H,7-8,15-17H2,1-4H3,(H,29,30)(H2,28,31,33)/t19-,23+/m0/s1
InChIKeyXPHJAMLJXDGLBF-WMZHIEFXSA-N
XLogP4.55
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
CID 121471144
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
CID 121471566
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
CID 121471237
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471245
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[1-(2-fluoroethyl)piperidin-4-yl]urea
CID 121471053
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 121471261
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
CID 121471094
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
CID 121471121
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 121471125
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea
CID 121471482
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 121471459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate (CID 121471279) is tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate is COc1ccc(C[C@@H](NC(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is XPHJAMLJXDGLBF-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-27(2,3)36-26(34)32-15-7-8-19(17-32)28-25(33)31-23(16-18-11-13-20(35-4)14-12-18)24-29-21-9-5-6-10-22(21)30-24/h5-6,9-14,19,23H,7-8,15-17H2,1-4H3,(H,29,30)(H2,28,31,33)/t19-,23+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 121471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).