tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate

C27H34N4O6 — CID 171038347

IUPACtert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
SMILESCc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)CCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C27H34N4O6/c1-16-14-20(32)22(34)23(36-16)27(10-12-31(13-11-27)25(35)37-26(3,4)5)15-21(33)28-17(2)24-29-18-8-6-7-9-19(18)30-24/h6-9,14,17,34H,10-13,15H2,1-5H3,(H,28,33)(H,29,30)/t17-/m0/s1
InChIKeyGGJUYSQXCNHBML-KRWDZBQOSA-N
MW510.59 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate

tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate (PubChem CID 171038347) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
PubChem CID171038347
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Nametert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
SMILESCc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)CCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C27H34N4O6/c1-16-14-20(32)22(34)23(36-16)27(10-12-31(13-11-27)25(35)37-26(3,4)5)15-21(33)28-17(2)24-29-18-8-6-7-9-19(18)30-24/h6-9,14,17,34H,10-13,15H2,1-5H3,(H,28,33)(H,29,30)/t17-/m0/s1
InChIKeyGGJUYSQXCNHBML-KRWDZBQOSA-N
XLogP4.07
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029799
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029632
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 68932144
tert-butyl 2-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 78806775
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 18116436
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 171038269
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 78806700
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 139029860
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 126440866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate (CID 171038347) is tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate is Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)CCN(C(=O)OC(C)(C)C)CC2)o1.
What is the InChIKey of tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate?
The InChIKey is GGJUYSQXCNHBML-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-16-14-20(32)22(34)23(36-16)27(10-12-31(13-11-27)25(35)37-26(3,4)5)15-21(33)28-17(2)24-29-18-8-6-7-9-19(18)30-24/h6-9,14,17,34H,10-13,15H2,1-5H3,(H,28,33)(H,29,30)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate?
tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171038347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).