tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

C27H36N4O5S — CID 172916982

IUPACtert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)CCc1ccc(/C(N)=N/O)s1
InChIInChI=1S/C27H36N4O5S/c1-17(22(32)12-10-20-11-13-23(37-20)24(28)30-35)29-25(33)21-16-19(18-8-6-5-7-9-18)14-15-31(21)26(34)36-27(2,3)4/h5-9,11,13,17,19,21,35H,10,12,14-16H2,1-4H3,(H2,28,30)(H,29,33)/t17-,19-,21+/m0/s1
InChIKeyRTZYWNRYLCASHG-HFSMHLIXSA-N
MW528.68 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 172916982) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
PubChem CID172916982
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Nametert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)CCc1ccc(/C(N)=N/O)s1
InChIInChI=1S/C27H36N4O5S/c1-17(22(32)12-10-20-11-13-23(37-20)24(28)30-35)29-25(33)21-16-19(18-8-6-5-7-9-18)14-15-31(21)26(34)36-27(2,3)4/h5-9,11,13,17,19,21,35H,10,12,14-16H2,1-4H3,(H2,28,30)(H,29,33)/t17-,19-,21+/m0/s1
InChIKeyRTZYWNRYLCASHG-HFSMHLIXSA-N
XLogP4.03
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (CID 172916982) is tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)CCc1ccc(/C(N)=N/O)s1.
What is the InChIKey of tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is RTZYWNRYLCASHG-HFSMHLIXSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-17(22(32)12-10-20-11-13-23(37-20)24(28)30-35)29-25(33)21-16-19(18-8-6-5-7-9-18)14-15-31(21)26(34)36-27(2,3)4/h5-9,11,13,17,19,21,35H,10,12,14-16H2,1-4H3,(H2,28,30)(H,29,33)/t17-,19-,21+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 528.68 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[(2S)-5-[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]-3-oxopentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 172916982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).