benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

C32H44N4O13 — CID 14393134

IUPACbenzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C32H44N4O13/c1-16(31(43)36-23(30(33)42)12-13-26(41)45-15-22-10-8-7-9-11-22)34-32(44)17(2)46-29-27(35-18(3)37)24(47-19(4)38)14-25(48-20(5)39)28(29)49-21(6)40/h7-11,16-17,23-25,27-29H,12-15H2,1-6H3,(H2,33,42)(H,34,44)(H,35,37)(H,36,43)/t16-,17+,23+,24-,25-,27-,28+,29+/m0/s1
InChIKeyATBSLXNQTKSIIO-LVELDPIFSA-N
MW692.72 g/mol
LogP-0.54
Rot. Bonds16

About benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate (PubChem CID 14393134) has the molecular formula C32H44N4O13 and a molecular weight of 692.72 g/mol. Its IUPAC name is benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
PubChem CID14393134
Molecular FormulaC32H44N4O13
Molecular Weight692.72 g/mol
Exact Mass692.29
IUPAC Namebenzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C32H44N4O13/c1-16(31(43)36-23(30(33)42)12-13-26(41)45-15-22-10-8-7-9-11-22)34-32(44)17(2)46-29-27(35-18(3)37)24(47-19(4)38)14-25(48-20(5)39)28(29)49-21(6)40/h7-11,16-17,23-25,27-29H,12-15H2,1-6H3,(H2,33,42)(H,34,44)(H,35,37)(H,36,43)/t16-,17+,23+,24-,25-,27-,28+,29+/m0/s1
InChIKeyATBSLXNQTKSIIO-LVELDPIFSA-N
XLogP-0.54
TPSA244.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
The IUPAC name of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate (CID 14393134) is benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate is CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
The InChIKey is ATBSLXNQTKSIIO-LVELDPIFSA-N. The full InChI is InChI=1S/C32H44N4O13/c1-16(31(43)36-23(30(33)42)12-13-26(41)45-15-22-10-8-7-9-11-22)34-32(44)17(2)46-29-27(35-18(3)37)24(47-19(4)38)14-25(48-20(5)39)28(29)49-21(6)40/h7-11,16-17,23-25,27-29H,12-15H2,1-6H3,(H2,33,42)(H,34,44)(H,35,37)(H,36,43)/t16-,17+,23+,24-,25-,27-,28+,29+/m0/s1.
What are the key properties of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 692.72 g/mol, XLogP of -0.54, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 14393134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).