benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

C36H48N4O11 — CID 15574460

IUPACbenzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C36H48N4O11/c1-21(33(44)40-26(32(37)43)16-17-28(42)46-18-24-12-8-6-9-13-24)38-34(45)22(2)49-31-29(39-23(3)41)35(47-19-25-14-10-7-11-15-25)50-27-20-48-36(4,5)51-30(27)31/h6-15,21-22,26-27,29-31,35H,16-20H2,1-5H3,(H2,37,43)(H,38,45)(H,39,41)(H,40,44)/t21-,22+,26+,27+,29+,30+,31+,35-/m0/s1
InChIKeyACNVDFRQSSUSLF-OLCQQDSASA-N
MW712.80 g/mol
LogP1.36
Rot. Bonds16

About benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate (PubChem CID 15574460) has the molecular formula C36H48N4O11 and a molecular weight of 712.80 g/mol. Its IUPAC name is benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
PubChem CID15574460
Molecular FormulaC36H48N4O11
Molecular Weight712.80 g/mol
Exact Mass712.33
IUPAC Namebenzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C36H48N4O11/c1-21(33(44)40-26(32(37)43)16-17-28(42)46-18-24-12-8-6-9-13-24)38-34(45)22(2)49-31-29(39-23(3)41)35(47-19-25-14-10-7-11-15-25)50-27-20-48-36(4,5)51-30(27)31/h6-15,21-22,26-27,29-31,35H,16-20H2,1-5H3,(H2,37,43)(H,38,45)(H,39,41)(H,40,44)/t21-,22+,26+,27+,29+,30+,31+,35-/m0/s1
InChIKeyACNVDFRQSSUSLF-OLCQQDSASA-N
XLogP1.36
TPSA202.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
The IUPAC name of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate (CID 15574460) is benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
The InChIKey is ACNVDFRQSSUSLF-OLCQQDSASA-N. The full InChI is InChI=1S/C36H48N4O11/c1-21(33(44)40-26(32(37)43)16-17-28(42)46-18-24-12-8-6-9-13-24)38-34(45)22(2)49-31-29(39-23(3)41)35(47-19-25-14-10-7-11-15-25)50-27-20-48-36(4,5)51-30(27)31/h6-15,21-22,26-27,29-31,35H,16-20H2,1-5H3,(H2,37,43)(H,38,45)(H,39,41)(H,40,44)/t21-,22+,26+,27+,29+,30+,31+,35-/m0/s1.
What are the key properties of benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 712.80 g/mol, XLogP of 1.36, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 15574460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).