2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H45N3O10S — CID 59973933

IUPAC2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCNC(=O)OCCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H45N3O10S/c1-32(2,15-17-43-30(37)33-3)21-35(46(39,40)24-12-10-23(41-4)11-13-24)19-27(36)26(18-22-8-6-5-7-9-22)34-31(38)45-28-20-44-29-25(28)14-16-42-29/h5-13,25-29,36H,14-21H2,1-4H3,(H,33,37)(H,34,38)/t25?,26-,27?,28?,29?/m0/s1
InChIKeyQZOUODWCZFTNRN-UUXSFNEHSA-N
MW663.79 g/mol
LogP2.92
Rot. Bonds15

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59973933) has the molecular formula C32H45N3O10S and a molecular weight of 663.79 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID59973933
Molecular FormulaC32H45N3O10S
Molecular Weight663.79 g/mol
Exact Mass663.28
IUPAC Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCNC(=O)OCCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H45N3O10S/c1-32(2,15-17-43-30(37)33-3)21-35(46(39,40)24-12-10-23(41-4)11-13-24)19-27(36)26(18-22-8-6-5-7-9-22)34-31(38)45-28-20-44-29-25(28)14-16-42-29/h5-13,25-29,36H,14-21H2,1-4H3,(H,33,37)(H,34,38)/t25?,26-,27?,28?,29?/m0/s1
InChIKeyQZOUODWCZFTNRN-UUXSFNEHSA-N
XLogP2.92
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.79
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-amino-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092156
[4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid
CID 59132194
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 58652336
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092386
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973860
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59131923
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356771
[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid
CID 57366543
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706529
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-amino-2,2-dimethylbutyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22996404
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(6-amino-2,2-dimethylhexyl)-(3-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092352

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59973933) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CNC(=O)OCCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is QZOUODWCZFTNRN-UUXSFNEHSA-N. The full InChI is InChI=1S/C32H45N3O10S/c1-32(2,15-17-43-30(37)33-3)21-35(46(39,40)24-12-10-23(41-4)11-13-24)19-27(36)26(18-22-8-6-5-7-9-22)34-31(38)45-28-20-44-29-25(28)14-16-42-29/h5-13,25-29,36H,14-21H2,1-4H3,(H,33,37)(H,34,38)/t25?,26-,27?,28?,29?/m0/s1.
What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 663.79 g/mol, XLogP of 2.92, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).