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

C36H48N4O9 — CID 71719179

IUPAC(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C36H48N4O9/c1-6-21(2)28-34(44)39-26(20-45-18-23-13-9-7-10-14-23)33(43)38-25(17-27(41)37-22(3)32(42)40-28)29-30(46-19-24-15-11-8-12-16-24)31-35(47-29)49-36(4,5)48-31/h7-16,21-22,25-26,28-31,35H,6,17-20H2,1-5H3,(H,37,41)(H,38,43)(H,39,44)(H,40,42)/t21-,22-,25-,26-,28-,29?,30-,31+,35+/m0/s1
InChIKeyOSBCRMQEHLTMIY-AIUBIKHQSA-N
MW680.80 g/mol
LogP2.07
Rot. Bonds10

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

(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 71719179) has the molecular formula C36H48N4O9 and a molecular weight of 680.80 g/mol. Its IUPAC name is (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID71719179
Molecular FormulaC36H48N4O9
Molecular Weight680.80 g/mol
Exact Mass680.34
IUPAC Name(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C36H48N4O9/c1-6-21(2)28-34(44)39-26(20-45-18-23-13-9-7-10-14-23)33(43)38-25(17-27(41)37-22(3)32(42)40-28)29-30(46-19-24-15-11-8-12-16-24)31-35(47-29)49-36(4,5)48-31/h7-16,21-22,25-26,28-31,35H,6,17-20H2,1-5H3,(H,37,41)(H,38,43)(H,39,44)(H,40,42)/t21-,22-,25-,26-,28-,29?,30-,31+,35+/m0/s1
InChIKeyOSBCRMQEHLTMIY-AIUBIKHQSA-N
XLogP2.07
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.80
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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(2R,3R,4R,5R)-3,4-dihydroxy-N-[(3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-N'-[(3R)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
CID 44349084
Symmetric/asymmetric inhibitor 1
CID 18335107
N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]
CID 445303
(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
CID 60165398
(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-6-isopropyl-3-methyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 71574315
[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
CID 46888140
(2S)-2-[[(2S)-2-[[(3R)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
CID 60165397
(2S)-2-[[(2S)-2-[[(3R)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid
CID 60167438
(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid
CID 60167439
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid
CID 71574219
(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-6-isopropyl-3-methyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 71574222

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 71719179) is (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is OSBCRMQEHLTMIY-AIUBIKHQSA-N. The full InChI is InChI=1S/C36H48N4O9/c1-6-21(2)28-34(44)39-26(20-45-18-23-13-9-7-10-14-23)33(43)38-25(17-27(41)37-22(3)32(42)40-28)29-30(46-19-24-15-11-8-12-16-24)31-35(47-29)49-36(4,5)48-31/h7-16,21-22,25-26,28-31,35H,6,17-20H2,1-5H3,(H,37,41)(H,38,43)(H,39,44)(H,40,42)/t21-,22-,25-,26-,28-,29?,30-,31+,35+/m0/s1.
What are the key properties of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 680.80 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 71719179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).