benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate

C34H54N2O9 — CID 171351454

IUPACbenzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate
SMILESCCCCC[C@H](OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H54N2O9/c1-10-12-15-21-27(43-31(39)25(4)36(9)33(41)45-34(5,6)7)29(37)35(8)24(3)30(38)44-28(22-16-13-11-2)32(40)42-23-26-19-17-14-18-20-26/h14,17-20,24-25,27-28H,10-13,15-16,21-23H2,1-9H3/t24-,25-,27+,28+/m1/s1
InChIKeyMYHLLSWLCWUMBH-CZJMETBBSA-N
MW634.81 g/mol
LogP5.82
Rot. Bonds18

About benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate

benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate (PubChem CID 171351454) has the molecular formula C34H54N2O9 and a molecular weight of 634.81 g/mol. Its IUPAC name is benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate
PubChem CID171351454
Molecular FormulaC34H54N2O9
Molecular Weight634.81 g/mol
Exact Mass634.38
IUPAC Namebenzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate
SMILESCCCCC[C@H](OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H54N2O9/c1-10-12-15-21-27(43-31(39)25(4)36(9)33(41)45-34(5,6)7)29(37)35(8)24(3)30(38)44-28(22-16-13-11-2)32(40)42-23-26-19-17-14-18-20-26/h14,17-20,24-25,27-28H,10-13,15-16,21-23H2,1-9H3/t24-,25-,27+,28+/m1/s1
InChIKeyMYHLLSWLCWUMBH-CZJMETBBSA-N
XLogP5.82
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 55.82
H-Bond Donors ≤ 50
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 (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate?
The IUPAC name of benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate (CID 171351454) is benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate.
What is the SMILES notation for benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate?
The canonical SMILES for benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate is CCCCC[C@H](OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate?
The InChIKey is MYHLLSWLCWUMBH-CZJMETBBSA-N. The full InChI is InChI=1S/C34H54N2O9/c1-10-12-15-21-27(43-31(39)25(4)36(9)33(41)45-34(5,6)7)29(37)35(8)24(3)30(38)44-28(22-16-13-11-2)32(40)42-23-26-19-17-14-18-20-26/h14,17-20,24-25,27-28H,10-13,15-16,21-23H2,1-9H3/t24-,25-,27+,28+/m1/s1.
What are the key properties of benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate?
benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate has a molecular weight of 634.81 g/mol, XLogP of 5.82, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2R)-2-[methyl-[(2S)-2-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoyl]amino]propanoyl]oxyheptanoate is sourced from PubChem (CID 171351454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).