benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate

C38H54N6O9 — CID 16745957

IUPACbenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nnc([C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C38H54N6O9/c1-37(2,3)52-35(47)41-29(21-13-15-23-39-33(45)49-25-27-17-9-7-10-18-27)31-43-44-32(51-31)30(42-36(48)53-38(4,5)6)22-14-16-24-40-34(46)50-26-28-19-11-8-12-20-28/h7-12,17-20,29-30H,13-16,21-26H2,1-6H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-/m0/s1
InChIKeyUBTZTRJMJLKDTN-KYJUHHDHSA-N
MW738.88 g/mol
LogP7.39
Rot. Bonds18

About benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate (PubChem CID 16745957) has the molecular formula C38H54N6O9 and a molecular weight of 738.88 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
PubChem CID16745957
Molecular FormulaC38H54N6O9
Molecular Weight738.88 g/mol
Exact Mass738.40
IUPAC Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nnc([C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C38H54N6O9/c1-37(2,3)52-35(47)41-29(21-13-15-23-39-33(45)49-25-27-17-9-7-10-18-27)31-43-44-32(51-31)30(42-36(48)53-38(4,5)6)22-14-16-24-40-34(46)50-26-28-19-11-8-12-20-28/h7-12,17-20,29-30H,13-16,21-26H2,1-6H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-/m0/s1
InChIKeyUBTZTRJMJLKDTN-KYJUHHDHSA-N
XLogP7.39
TPSA192.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate (CID 16745957) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nnc([C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The InChIKey is UBTZTRJMJLKDTN-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H54N6O9/c1-37(2,3)52-35(47)41-29(21-13-15-23-39-33(45)49-25-27-17-9-7-10-18-27)31-43-44-32(51-31)30(42-36(48)53-38(4,5)6)22-14-16-24-40-34(46)50-26-28-19-11-8-12-20-28/h7-12,17-20,29-30H,13-16,21-26H2,1-6H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate has a molecular weight of 738.88 g/mol, XLogP of 7.39, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 16745957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).