[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate

C54H86N6O10S — CID 153201499

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C
InChIInChI=1S/C54H86N6O10S/c1-13-37(4)50(59(10)53(65)49(36(2)3)55-54(57(6)7)58(8)9)46(68-11)34-47(62)60-30-23-28-44(60)51(69-12)38(5)45(61)33-40(32-39-24-17-16-18-25-39)52(64)56-71(66,67)31-22-21-29-48(63)70-35-43-41-26-19-14-15-20-27-42(41)43/h16-18,24-25,36-38,40-44,46,49-51H,13,19-23,26-35H2,1-12H3,(H,56,64)/t37-,38-,40+,41-,42+,43?,44-,46+,49-,50-,51+/m0/s1
InChIKeyWJZSZUHIVLEVLW-SNEOVBSMSA-N
MW1011.38 g/mol
LogP5.83
Rot. Bonds27

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate (PubChem CID 153201499) has the molecular formula C54H86N6O10S and a molecular weight of 1011.38 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate
PubChem CID153201499
Molecular FormulaC54H86N6O10S
Molecular Weight1011.38 g/mol
Exact Mass1010.61
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C
InChIInChI=1S/C54H86N6O10S/c1-13-37(4)50(59(10)53(65)49(36(2)3)55-54(57(6)7)58(8)9)46(68-11)34-47(62)60-30-23-28-44(60)51(69-12)38(5)45(61)33-40(32-39-24-17-16-18-25-39)52(64)56-71(66,67)31-22-21-29-48(63)70-35-43-41-26-19-14-15-20-27-42(41)43/h16-18,24-25,36-38,40-44,46,49-51H,13,19-23,26-35H2,1-12H3,(H,56,64)/t37-,38-,40+,41-,42+,43?,44-,46+,49-,50-,51+/m0/s1
InChIKeyWJZSZUHIVLEVLW-SNEOVBSMSA-N
XLogP5.83
TPSA184.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.38
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate with MolForge

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Related Compounds

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide
CID 159867212
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 118577666
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159290389
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158850589
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134576765
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118577807
2-[bis(dimethylamino)methylideneamino]-N-[1-[(2S)-2-[3-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134562685
(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate
CID 161442486
(2S,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-(2-aminooxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 140783495

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate (CID 153201499) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate?
The InChIKey is WJZSZUHIVLEVLW-SNEOVBSMSA-N. The full InChI is InChI=1S/C54H86N6O10S/c1-13-37(4)50(59(10)53(65)49(36(2)3)55-54(57(6)7)58(8)9)46(68-11)34-47(62)60-30-23-28-44(60)51(69-12)38(5)45(61)33-40(32-39-24-17-16-18-25-39)52(64)56-71(66,67)31-22-21-29-48(63)70-35-43-41-26-19-14-15-20-27-42(41)43/h16-18,24-25,36-38,40-44,46,49-51H,13,19-23,26-35H2,1-12H3,(H,56,64)/t37-,38-,40+,41-,42+,43?,44-,46+,49-,50-,51+/m0/s1.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate has a molecular weight of 1011.38 g/mol, XLogP of 5.83, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate is sourced from PubChem (CID 153201499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).