benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate

C38H50N4O10 — CID 71718573

IUPACbenzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)NC1=O
InChIInChI=1S/C38H50N4O10/c1-6-22(2)30-36(47)41-27(31-32(49-21-25-15-11-8-12-16-25)33-37(50-31)52-38(4,5)51-33)19-28(43)40-26(35(46)39-23(3)34(45)42-30)17-18-29(44)48-20-24-13-9-7-10-14-24/h7-16,22-23,26-27,30-33,37H,6,17-21H2,1-5H3,(H,39,46)(H,40,43)(H,41,47)(H,42,45)/t22-,23-,26-,27-,30-,31?,32-,33+,37+/m0/s1
InChIKeyKOCXDQQUVOGNHC-YJCDKOKFSA-N
MW722.84 g/mol
LogP2.38
Rot. Bonds11

About benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate

benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate (PubChem CID 71718573) has the molecular formula C38H50N4O10 and a molecular weight of 722.84 g/mol. Its IUPAC name is benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate
PubChem CID71718573
Molecular FormulaC38H50N4O10
Molecular Weight722.84 g/mol
Exact Mass722.35
IUPAC Namebenzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)NC1=O
InChIInChI=1S/C38H50N4O10/c1-6-22(2)30-36(47)41-27(31-32(49-21-25-15-11-8-12-16-25)33-37(50-31)52-38(4,5)51-33)19-28(43)40-26(35(46)39-23(3)34(45)42-30)17-18-29(44)48-20-24-13-9-7-10-14-24/h7-16,22-23,26-27,30-33,37H,6,17-21H2,1-5H3,(H,39,46)(H,40,43)(H,41,47)(H,42,45)/t22-,23-,26-,27-,30-,31?,32-,33+,37+/m0/s1
InChIKeyKOCXDQQUVOGNHC-YJCDKOKFSA-N
XLogP2.38
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.84
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate?
The IUPAC name of benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate (CID 71718573) is benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate.
What is the SMILES notation for benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate?
The canonical SMILES for benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)NC1=O.
What is the InChIKey of benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate?
The InChIKey is KOCXDQQUVOGNHC-YJCDKOKFSA-N. The full InChI is InChI=1S/C38H50N4O10/c1-6-22(2)30-36(47)41-27(31-32(49-21-25-15-11-8-12-16-25)33-37(50-31)52-38(4,5)51-33)19-28(43)40-26(35(46)39-23(3)34(45)42-30)17-18-29(44)48-20-24-13-9-7-10-14-24/h7-16,22-23,26-27,30-33,37H,6,17-21H2,1-5H3,(H,39,46)(H,40,43)(H,41,47)(H,42,45)/t22-,23-,26-,27-,30-,31?,32-,33+,37+/m0/s1.
What are the key properties of benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate?
benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate has a molecular weight of 722.84 g/mol, XLogP of 2.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S,5S,8S,11S)-11-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-8-[(2S)-butan-2-yl]-5-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]propanoate is sourced from PubChem (CID 71718573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).