[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C34H48N2O12 — CID 174197521

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H48N2O12/c1-33(2,3)47-31(43)35-23(17-21-13-9-7-10-14-21)29(41)45-19-25(37)27(39)28(40)26(38)20-46-30(42)24(18-22-15-11-8-12-16-22)36-32(44)48-34(4,5)6/h7-16,23-28,37-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyDHCNAHRGYOFZFX-BQXGFVACSA-N
MW676.76 g/mol
LogP1.79
Rot. Bonds15

About [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 174197521) has the molecular formula C34H48N2O12 and a molecular weight of 676.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID174197521
Molecular FormulaC34H48N2O12
Molecular Weight676.76 g/mol
Exact Mass676.32
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H48N2O12/c1-33(2,3)47-31(43)35-23(17-21-13-9-7-10-14-21)29(41)45-19-25(37)27(39)28(40)26(38)20-46-30(42)24(18-22-15-11-8-12-16-22)36-32(44)48-34(4,5)6/h7-16,23-28,37-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyDHCNAHRGYOFZFX-BQXGFVACSA-N
XLogP1.79
TPSA210.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 174197521) is [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is DHCNAHRGYOFZFX-BQXGFVACSA-N. The full InChI is InChI=1S/C34H48N2O12/c1-33(2,3)47-31(43)35-23(17-21-13-9-7-10-14-21)29(41)45-19-25(37)27(39)28(40)26(38)20-46-30(42)24(18-22-15-11-8-12-16-22)36-32(44)48-34(4,5)6/h7-16,23-28,37-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)/t23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 676.76 g/mol, XLogP of 1.79, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 174197521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).