[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid

C49H75N6O12P — CID 122636883

IUPAC[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C49H75N6O12P/c1-9-31(4)44(37(66-7)29-42(59)53-26-16-19-36(53)46(67-8)32(5)47(60)50-38(68(63,64)65)27-33-17-12-10-13-18-33)52(6)49(62)43(30(2)3)51-48(61)45-34-21-22-35(28-34)55(45)41(58)20-14-11-15-25-54-39(56)23-24-40(54)57/h10,12-13,17-18,23-24,30-32,34-38,43-46H,9,11,14-16,19-22,25-29H2,1-8H3,(H,50,60)(H,51,61)(H2,63,64,65)/t31-,32+,34-,35+,36?,37+,38+,43?,44-,45-,46+/m0/s1
InChIKeyXRKWHNRWFMBFIH-UYMGPLBTSA-N
MW971.14 g/mol
LogP3.78
Rot. Bonds25

About [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid

[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid (PubChem CID 122636883) has the molecular formula C49H75N6O12P and a molecular weight of 971.14 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
PubChem CID122636883
Molecular FormulaC49H75N6O12P
Molecular Weight971.14 g/mol
Exact Mass970.52
IUPAC Name[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C49H75N6O12P/c1-9-31(4)44(37(66-7)29-42(59)53-26-16-19-36(53)46(67-8)32(5)47(60)50-38(68(63,64)65)27-33-17-12-10-13-18-33)52(6)49(62)43(30(2)3)51-48(61)45-34-21-22-35(28-34)55(45)41(58)20-14-11-15-25-54-39(56)23-24-40(54)57/h10,12-13,17-18,23-24,30-32,34-38,43-46H,9,11,14-16,19-22,25-29H2,1-8H3,(H,50,60)(H,51,61)(H2,63,64,65)/t31-,32+,34-,35+,36?,37+,38+,43?,44-,45-,46+/m0/s1
InChIKeyXRKWHNRWFMBFIH-UYMGPLBTSA-N
XLogP3.78
TPSA232.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500971.14
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid with MolForge

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Related Compounds

[1-[[3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxy-oxophosphanium
CID 139423915
(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
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-acetyl-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-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 122636893
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-[6-[(2-bromoacetyl)amino]hexanoyl]-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 118175014
(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
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
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158749431
(2S)-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-[6-[[(2R)-1-tritylaziridine-2-carbonyl]amino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118191967
(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
(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
(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 158944473

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid (CID 122636883) is [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)C(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?
The InChIKey is XRKWHNRWFMBFIH-UYMGPLBTSA-N. The full InChI is InChI=1S/C49H75N6O12P/c1-9-31(4)44(37(66-7)29-42(59)53-26-16-19-36(53)46(67-8)32(5)47(60)50-38(68(63,64)65)27-33-17-12-10-13-18-33)52(6)49(62)43(30(2)3)51-48(61)45-34-21-22-35(28-34)55(45)41(58)20-14-11-15-25-54-39(56)23-24-40(54)57/h10,12-13,17-18,23-24,30-32,34-38,43-46H,9,11,14-16,19-22,25-29H2,1-8H3,(H,50,60)(H,51,61)(H2,63,64,65)/t31-,32+,34-,35+,36?,37+,38+,43?,44-,45-,46+/m0/s1.
What are the key properties of [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?
[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid has a molecular weight of 971.14 g/mol, XLogP of 3.78, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 122636883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).