methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C54H80N6O12 — CID 118192251

IUPACmethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C1C2CC[C@@H](C2)N1CCCCCCOc1ccc(C=O)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C54H80N6O12/c1-10-35(4)48(45(69-7)32-46(62)59-27-18-21-43(59)50(70-8)36(5)51(63)55-42(54(66)71-9)29-37-19-14-13-15-20-37)57(6)53(65)47(34(2)3)56-52(64)49-38-22-24-40(30-38)58(49)26-16-11-12-17-28-72-41-25-23-39(33-61)44(31-41)60(67)68/h13-15,19-20,23,25,31,33-36,38,40,42-43,45,47-50H,10-12,16-18,21-22,24,26-30,32H2,1-9H3,(H,55,63)(H,56,64)/t35-,36+,38?,40-,42-,43-,45+,47-,48-,49?,50+/m0/s1
InChIKeyCOMJPVZEKFQTCY-GOTLJBIDSA-N
MW1005.26 g/mol
LogP6.16
Rot. Bonds29

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 118192251) has the molecular formula C54H80N6O12 and a molecular weight of 1005.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID118192251
Molecular FormulaC54H80N6O12
Molecular Weight1005.26 g/mol
Exact Mass1004.58
IUPAC Namemethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C1C2CC[C@@H](C2)N1CCCCCCOc1ccc(C=O)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C54H80N6O12/c1-10-35(4)48(45(69-7)32-46(62)59-27-18-21-43(59)50(70-8)36(5)51(63)55-42(54(66)71-9)29-37-19-14-13-15-20-37)57(6)53(65)47(34(2)3)56-52(64)49-38-22-24-40(30-38)58(49)26-16-11-12-17-28-72-41-25-23-39(33-61)44(31-41)60(67)68/h13-15,19-20,23,25,31,33-36,38,40,42-43,45,47-50H,10-12,16-18,21-22,24,26-30,32H2,1-9H3,(H,55,63)(H,56,64)/t35-,36+,38?,40-,42-,43-,45+,47-,48-,49?,50+/m0/s1
InChIKeyCOMJPVZEKFQTCY-GOTLJBIDSA-N
XLogP6.16
TPSA216.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.26
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

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
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 134565019
methyl 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-(6-aminooxyhexanoyl)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118175003
(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)-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
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-(6-aminohexanoyl)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118175032
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 137403525
(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 135300423
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-[6-[1,3-bis(sulfanyl)propan-2-ylideneamino]oxyhexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 138737337

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 118192251) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C1C2CC[C@@H](C2)N1CCCCCCOc1ccc(C=O)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is COMJPVZEKFQTCY-GOTLJBIDSA-N. The full InChI is InChI=1S/C54H80N6O12/c1-10-35(4)48(45(69-7)32-46(62)59-27-18-21-43(59)50(70-8)36(5)51(63)55-42(54(66)71-9)29-37-19-14-13-15-20-37)57(6)53(65)47(34(2)3)56-52(64)49-38-22-24-40(30-38)58(49)26-16-11-12-17-28-72-41-25-23-39(33-61)44(31-41)60(67)68/h13-15,19-20,23,25,31,33-36,38,40,42-43,45,47-50H,10-12,16-18,21-22,24,26-30,32H2,1-9H3,(H,55,63)(H,56,64)/t35-,36+,38?,40-,42-,43-,45+,47-,48-,49?,50+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1005.26 g/mol, XLogP of 6.16, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118192251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).