2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H48N4O9S — CID 126734148

IUPAC2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCNC(=O)OCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H48N4O9S/c1-34(2,14-7-15-44-32(40)36-3)21-38(48(42,43)26-12-10-25(35)11-13-26)19-28(39)27(16-22-8-5-4-6-9-22)37-33(41)47-30-24-17-23-18-29(30)46-31(23)45-20-24/h4-6,8-13,23-24,27-31,39H,7,14-21,35H2,1-3H3,(H,36,40)(H,37,41)/t23?,24?,27-,28+,29?,30?,31?/m0/s1
InChIKeyCXJFBTBQDVRTKK-PCOIWBPSSA-N
MW688.84 g/mol
LogP3.27
Rot. Bonds15

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 126734148) has the molecular formula C34H48N4O9S and a molecular weight of 688.84 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID126734148
Molecular FormulaC34H48N4O9S
Molecular Weight688.84 g/mol
Exact Mass688.31
IUPAC Name2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCNC(=O)OCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H48N4O9S/c1-34(2,14-7-15-44-32(40)36-3)21-38(48(42,43)26-12-10-25(35)11-13-26)19-28(39)27(16-22-8-5-4-6-9-22)37-33(41)47-30-24-17-23-18-29(30)46-31(23)45-20-24/h4-6,8-13,23-24,27-31,39H,7,14-21,35H2,1-3H3,(H,36,40)(H,37,41)/t23?,24?,27-,28+,29?,30?,31?/m0/s1
InChIKeyCXJFBTBQDVRTKK-PCOIWBPSSA-N
XLogP3.27
TPSA178.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.84
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123622146
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 126734187
[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
[(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
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-[(2S)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973933
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate
CID 126734224
[(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
[(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
[(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012210
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
[(3R,3aS,6aR)-3-(2-methoxyethoxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71592462

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 126734148) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CNC(=O)OCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is CXJFBTBQDVRTKK-PCOIWBPSSA-N. The full InChI is InChI=1S/C34H48N4O9S/c1-34(2,14-7-15-44-32(40)36-3)21-38(48(42,43)26-12-10-25(35)11-13-26)19-28(39)27(16-22-8-5-4-6-9-22)37-33(41)47-30-24-17-23-18-29(30)46-31(23)45-20-24/h4-6,8-13,23-24,27-31,39H,7,14-21,35H2,1-3H3,(H,36,40)(H,37,41)/t23?,24?,27-,28+,29?,30?,31?/m0/s1.
What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 688.84 g/mol, XLogP of 3.27, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 126734148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).