benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate

C36H51N3O9 — CID 46938741

IUPACbenzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H51N3O9/c1-35(2,3)47-32(42)29(20-13-14-23-37-33(43)46-25-27-18-11-8-12-19-27)38-31(41)28(39-34(44)48-36(4,5)6)21-15-22-30(40)45-24-26-16-9-7-10-17-26/h7-12,16-19,28-29H,13-15,20-25H2,1-6H3,(H,37,43)(H,38,41)(H,39,44)/t28-,29-/m0/s1
InChIKeyAEOJIPSBEGKHOT-VMPREFPWSA-N
MW669.82 g/mol
LogP5.72
Rot. Bonds17

About benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate

benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate (PubChem CID 46938741) has the molecular formula C36H51N3O9 and a molecular weight of 669.82 g/mol. Its IUPAC name is benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate
PubChem CID46938741
Molecular FormulaC36H51N3O9
Molecular Weight669.82 g/mol
Exact Mass669.36
IUPAC Namebenzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H51N3O9/c1-35(2,3)47-32(42)29(20-13-14-23-37-33(43)46-25-27-18-11-8-12-19-27)38-31(41)28(39-34(44)48-36(4,5)6)21-15-22-30(40)45-24-26-16-9-7-10-17-26/h7-12,16-19,28-29H,13-15,20-25H2,1-6H3,(H,37,43)(H,38,41)(H,39,44)/t28-,29-/m0/s1
InChIKeyAEOJIPSBEGKHOT-VMPREFPWSA-N
XLogP5.72
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate (CID 46938741) is benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate is CC(C)(C)OC(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate?
The InChIKey is AEOJIPSBEGKHOT-VMPREFPWSA-N. The full InChI is InChI=1S/C36H51N3O9/c1-35(2,3)47-32(42)29(20-13-14-23-37-33(43)46-25-27-18-11-8-12-19-27)38-31(41)28(39-34(44)48-36(4,5)6)21-15-22-30(40)45-24-26-16-9-7-10-17-26/h7-12,16-19,28-29H,13-15,20-25H2,1-6H3,(H,37,43)(H,38,41)(H,39,44)/t28-,29-/m0/s1.
What are the key properties of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate?
benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate has a molecular weight of 669.82 g/mol, XLogP of 5.72, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 46938741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).