[4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)

C59H84N6O12Rf2-2 — CID 159963086

IUPAC[4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)
SMILESC.COc1cc(CN(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C[C@@H]3OCO[C@@H]3C2)ccc1[NH-].COc1cc(CN(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)ccc1[NH-].[Rf].[Rf]
InChIInChI=1S/2C29H40N3O6.CH4.2Rf/c1-19(2)15-32(16-21-9-10-23(30)26(12-21)35-3)17-25(33)24(11-20-7-5-4-6-8-20)31-29(34)38-22-13-27-28(14-22)37-18-36-27;1-19(2)15-32(16-21-9-10-23(30)26(14-21)35-3)17-25(33)24(13-20-7-5-4-6-8-20)31-29(34)38-27-18-37-28-22(27)11-12-36-28;;;/h4-10,12,19,22,24-25,27-28,30,33H,11,13-18H2,1-3H3,(H,31,34);4-10,14,19,22,24-25,27-28,30,33H,11-13,15-18H2,1-3H3,(H,31,34);1H4;;/q2*-1;;;/t22?,24-,25+,27-,28+;22-,24-,25+,27-,28+;;;/m00.../s1
InChIKeyPBYKIHWUFVNKRW-FBWNSLDJSA-N
MW1603.35 g/mol
LogP9.37
Rot. Bonds24

About [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)

[4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium) (PubChem CID 159963086) has the molecular formula C59H84N6O12Rf2-2 and a molecular weight of 1603.35 g/mol. Its IUPAC name is [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium).

Molecular Properties

Compound Name[4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)
PubChem CID159963086
Molecular FormulaC59H84N6O12Rf2-2
Molecular Weight1603.35 g/mol
Exact Mass1602.86
IUPAC Name[4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)
SMILESC.COc1cc(CN(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C[C@@H]3OCO[C@@H]3C2)ccc1[NH-].COc1cc(CN(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)ccc1[NH-].[Rf].[Rf]
InChIInChI=1S/2C29H40N3O6.CH4.2Rf/c1-19(2)15-32(16-21-9-10-23(30)26(12-21)35-3)17-25(33)24(11-20-7-5-4-6-8-20)31-29(34)38-22-13-27-28(14-22)37-18-36-27;1-19(2)15-32(16-21-9-10-23(30)26(14-21)35-3)17-25(33)24(13-20-7-5-4-6-8-20)31-29(34)38-27-18-37-28-22(27)11-12-36-28;;;/h4-10,12,19,22,24-25,27-28,30,33H,11,13-18H2,1-3H3,(H,31,34);4-10,14,19,22,24-25,27-28,30,33H,11-13,15-18H2,1-3H3,(H,31,34);1H4;;/q2*-1;;;/t22?,24-,25+,27-,28+;22-,24-,25+,27-,28+;;;/m00.../s1
InChIKeyPBYKIHWUFVNKRW-FBWNSLDJSA-N
XLogP9.37
TPSA226.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.35
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium) with MolForge

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Related Compounds

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[benzyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631497
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59717804
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate
CID 20774240
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate
CID 59997332
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-amino-3-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10153121
tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 58612412
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
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91320741
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090670
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
CID 59997199
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69315949
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10392741

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)?
The IUPAC name of [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium) (CID 159963086) is [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium).
What is the SMILES notation for [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)?
The canonical SMILES for [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium) is C.COc1cc(CN(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C[C@@H]3OCO[C@@H]3C2)ccc1[NH-].COc1cc(CN(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)ccc1[NH-].[Rf].[Rf].
What is the InChIKey of [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)?
The InChIKey is PBYKIHWUFVNKRW-FBWNSLDJSA-N. The full InChI is InChI=1S/2C29H40N3O6.CH4.2Rf/c1-19(2)15-32(16-21-9-10-23(30)26(12-21)35-3)17-25(33)24(11-20-7-5-4-6-8-20)31-29(34)38-22-13-27-28(14-22)37-18-36-27;1-19(2)15-32(16-21-9-10-23(30)26(14-21)35-3)17-25(33)24(13-20-7-5-4-6-8-20)31-29(34)38-27-18-37-28-22(27)11-12-36-28;;;/h4-10,12,19,22,24-25,27-28,30,33H,11,13-18H2,1-3H3,(H,31,34);4-10,14,19,22,24-25,27-28,30,33H,11-13,15-18H2,1-3H3,(H,31,34);1H4;;/q2*-1;;;/t22?,24-,25+,27-,28+;22-,24-,25+,27-,28+;;;/m00.../s1.
What are the key properties of [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium)?
[4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium) has a molecular weight of 1603.35 g/mol, XLogP of 9.37, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;[4-[[[(2R,3S)-3-[[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl]azanide;methane;bis(rutherfordium) is sourced from PubChem (CID 159963086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).