[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid

C42H68N6O9 — CID 118175022

IUPAC[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C
InChIInChI=1S/C42H68N6O9/c1-10-25(4)36(47(7)41(53)35(24(2)3)45-40(52)37-28-16-17-31(21-28)46(37)6)33(56-8)22-34(50)48-18-12-15-32(48)38(57-9)26(5)39(51)43-30(23-49)20-27-13-11-14-29(19-27)44-42(54)55/h11,13-14,19,24-26,28,30-33,35-38,44,49H,10,12,15-18,20-23H2,1-9H3,(H,43,51)(H,45,52)(H,54,55)/t25-,26+,28-,30-,31+,32-,33+,35-,36-,37-,38+/m0/s1
InChIKeyDPZSWLUSXZZGIB-GWCGNCKISA-N
MW801.04 g/mol
LogP3.34
Rot. Bonds20

About [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid

[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid (PubChem CID 118175022) has the molecular formula C42H68N6O9 and a molecular weight of 801.04 g/mol. Its IUPAC name is [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
PubChem CID118175022
Molecular FormulaC42H68N6O9
Molecular Weight801.04 g/mol
Exact Mass800.50
IUPAC Name[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C
InChIInChI=1S/C42H68N6O9/c1-10-25(4)36(47(7)41(53)35(24(2)3)45-40(52)37-28-16-17-31(21-28)46(37)6)33(56-8)22-34(50)48-18-12-15-32(48)38(57-9)26(5)39(51)43-30(23-49)20-27-13-11-14-29(19-27)44-42(54)55/h11,13-14,19,24-26,28,30-33,35-38,44,49H,10,12,15-18,20-23H2,1-9H3,(H,43,51)(H,45,52)(H,54,55)/t25-,26+,28-,30-,31+,32-,33+,35-,36-,37-,38+/m0/s1
InChIKeyDPZSWLUSXZZGIB-GWCGNCKISA-N
XLogP3.34
TPSA190.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.04
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(3S)-2-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
CID 138697319
(1R,3S,4S)-N-[1-[[1-[(2S)-2-[3-[[1-(3-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 146279761
N-[1-[[1-[2-[3-[[1-(3-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 166671366
(1R,3S,4S)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(4-aminophenyl)-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636983
(1R,3S,4S)-2-(2-amino-2-oxoethyl)-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636906
(1R,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-sulfamoylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175138
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 123491647
[3-[3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid
CID 129071784
N-[1-[[1-[2-[3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123915926
(1R,3S,4S)-3-[[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170356477
(2R)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
CID 118577520
(2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
CID 118577522

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
The IUPAC name of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid (CID 118175022) is [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
The canonical SMILES for [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)O)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.
What is the InChIKey of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
The InChIKey is DPZSWLUSXZZGIB-GWCGNCKISA-N. The full InChI is InChI=1S/C42H68N6O9/c1-10-25(4)36(47(7)41(53)35(24(2)3)45-40(52)37-28-16-17-31(21-28)46(37)6)33(56-8)22-34(50)48-18-12-15-32(48)38(57-9)26(5)39(51)43-30(23-49)20-27-13-11-14-29(19-27)44-42(54)55/h11,13-14,19,24-26,28,30-33,35-38,44,49H,10,12,15-18,20-23H2,1-9H3,(H,43,51)(H,45,52)(H,54,55)/t25-,26+,28-,30-,31+,32-,33+,35-,36-,37-,38+/m0/s1.
What are the key properties of [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid?
[3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid has a molecular weight of 801.04 g/mol, XLogP of 3.34, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-3-hydroxy-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propyl]phenyl]carbamic acid is sourced from PubChem (CID 118175022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).