benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C34H47N3O9 — CID 11802275

IUPACbenzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESC[C@H](CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC(=O)C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H47N3O9/c1-24(36-33(42)46-34(3,4)5)20-30(39)45-25(2)21-29(38)37-28(31(40)43-22-26-14-8-6-9-15-26)18-12-13-19-35-32(41)44-23-27-16-10-7-11-17-27/h6-11,14-17,24-25,28H,12-13,18-23H2,1-5H3,(H,35,41)(H,36,42)(H,37,38)/t24-,25+,28-/m0/s1
InChIKeySLCWXKSDIZOOLQ-OARDWFSCSA-N
MW641.76 g/mol
LogP4.94
Rot. Bonds17

About benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 11802275) has the molecular formula C34H47N3O9 and a molecular weight of 641.76 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID11802275
Molecular FormulaC34H47N3O9
Molecular Weight641.76 g/mol
Exact Mass641.33
IUPAC Namebenzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESC[C@H](CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC(=O)C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H47N3O9/c1-24(36-33(42)46-34(3,4)5)20-30(39)45-25(2)21-29(38)37-28(31(40)43-22-26-14-8-6-9-15-26)18-12-13-19-35-32(41)44-23-27-16-10-7-11-17-27/h6-11,14-17,24-25,28H,12-13,18-23H2,1-5H3,(H,35,41)(H,36,42)(H,37,38)/t24-,25+,28-/m0/s1
InChIKeySLCWXKSDIZOOLQ-OARDWFSCSA-N
XLogP4.94
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 54.94
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'}

Analyze benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10724391
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 11802275) is benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is C[C@H](CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC(=O)C[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is SLCWXKSDIZOOLQ-OARDWFSCSA-N. The full InChI is InChI=1S/C34H47N3O9/c1-24(36-33(42)46-34(3,4)5)20-30(39)45-25(2)21-29(38)37-28(31(40)43-22-26-14-8-6-9-15-26)18-12-13-19-35-32(41)44-23-27-16-10-7-11-17-27/h6-11,14-17,24-25,28H,12-13,18-23H2,1-5H3,(H,35,41)(H,36,42)(H,37,38)/t24-,25+,28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 641.76 g/mol, XLogP of 4.94, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 11802275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).