2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid

C41H59N5O11 — CID 118577770

IUPAC2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(C)(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C41H59N5O11/c1-10-26(4)35(44(7)38(49)34(25(2)3)42-40(52)57-30-20-18-29(19-21-30)46(53)54)32(55-8)23-33(47)45-22-14-17-31(45)36(56-9)27(5)37(48)43-41(6,39(50)51)24-28-15-12-11-13-16-28/h11-13,15-16,18-21,25-27,31-32,34-36H,10,14,17,22-24H2,1-9H3,(H,42,52)(H,43,48)(H,50,51)/t26-,27+,31-,32+,34-,35-,36+,41?/m0/s1
InChIKeyYKZIIAXXYWNPND-OIWJVVRJSA-N
MW797.95 g/mol
LogP4.83
Rot. Bonds20

About 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid

2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 118577770) has the molecular formula C41H59N5O11 and a molecular weight of 797.95 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID118577770
Molecular FormulaC41H59N5O11
Molecular Weight797.95 g/mol
Exact Mass797.42
IUPAC Name2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(C)(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C41H59N5O11/c1-10-26(4)35(44(7)38(49)34(25(2)3)42-40(52)57-30-20-18-29(19-21-30)46(53)54)32(55-8)23-33(47)45-22-14-17-31(45)36(56-9)27(5)37(48)43-41(6,39(50)51)24-28-15-12-11-13-16-28/h11-13,15-16,18-21,25-27,31-32,34-36H,10,14,17,22-24H2,1-9H3,(H,42,52)(H,43,48)(H,50,51)/t26-,27+,31-,32+,34-,35-,36+,41?/m0/s1
InChIKeyYKZIIAXXYWNPND-OIWJVVRJSA-N
XLogP4.83
TPSA206.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.95
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 170255486
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 118577668
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide
CID 176630420
tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]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]carbamate
CID 123943301
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide
CID 176630421
methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122626163
tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-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-carboxylate
CID 122636974
butoxy-[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid
CID 118191957
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 146256394
(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 170255418
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 78011248
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 118577770) is 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(C)(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is YKZIIAXXYWNPND-OIWJVVRJSA-N. The full InChI is InChI=1S/C41H59N5O11/c1-10-26(4)35(44(7)38(49)34(25(2)3)42-40(52)57-30-20-18-29(19-21-30)46(53)54)32(55-8)23-33(47)45-22-14-17-31(45)36(56-9)27(5)37(48)43-41(6,39(50)51)24-28-15-12-11-13-16-28/h11-13,15-16,18-21,25-27,31-32,34-36H,10,14,17,22-24H2,1-9H3,(H,42,52)(H,43,48)(H,50,51)/t26-,27+,31-,32+,34-,35-,36+,41?/m0/s1.
What are the key properties of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid?
2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 797.95 g/mol, XLogP of 4.83, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 118577770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).