ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C30H34N4O7S — CID 146168848

IUPACethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1COC(c2csc([C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)n2)=N1
InChIInChI=1S/C30H34N4O7S/c1-2-38-28(35)24-19-39-26(32-24)25-20-42-27(33-25)23(34-30(37)41-18-22-13-7-4-8-14-22)15-9-10-16-31-29(36)40-17-21-11-5-3-6-12-21/h3-8,11-14,20,23-24H,2,9-10,15-19H2,1H3,(H,31,36)(H,34,37)/t23-,24+/m0/s1
InChIKeyVHIHAGJCETYRSD-BJKOFHAPSA-N
MW594.69 g/mol
LogP4.92
Rot. Bonds14

About ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 146168848) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID146168848
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Nameethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1COC(c2csc([C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)n2)=N1
InChIInChI=1S/C30H34N4O7S/c1-2-38-28(35)24-19-39-26(32-24)25-20-42-27(33-25)23(34-30(37)41-18-22-13-7-4-8-14-22)15-9-10-16-31-29(36)40-17-21-11-5-3-6-12-21/h3-8,11-14,20,23-24H,2,9-10,15-19H2,1H3,(H,31,36)(H,34,37)/t23-,24+/m0/s1
InChIKeyVHIHAGJCETYRSD-BJKOFHAPSA-N
XLogP4.92
TPSA137.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 146168848) is ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@H]1COC(c2csc([C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)n2)=N1.
What is the InChIKey of ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is VHIHAGJCETYRSD-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-2-38-28(35)24-19-39-26(32-24)25-20-42-27(33-25)23(34-30(37)41-18-22-13-7-4-8-14-22)15-9-10-16-31-29(36)40-17-21-11-5-3-6-12-21/h3-8,11-14,20,23-24H,2,9-10,15-19H2,1H3,(H,31,36)(H,34,37)/t23-,24+/m0/s1.
What are the key properties of ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 146168848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).