(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C42H67N3O8 — CID 160755667

IUPAC(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
SMILESCO[C@H]([C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCC1)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)C
InChIInChI=1S/C42H67N3O8/c1-27(2)32(25-36(47)42(4,5)43(6)7)40(49)44(8)38(30-19-14-15-20-30)35(52-9)26-37(48)45-22-16-21-33(45)39(53-10)28(3)34(46)24-31(41(50)51)23-29-17-12-11-13-18-29/h11-13,17-18,27-28,30-33,35,38-39H,14-16,19-26H2,1-10H3,(H,50,51)/t28-,31+,32-,33-,35+,38-,39+/m0/s1
InChIKeyTXWSNLVWLYKJBN-TWOUCRBZSA-N
MW742.01 g/mol
LogP5.53
Rot. Bonds21

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 160755667) has the molecular formula C42H67N3O8 and a molecular weight of 742.01 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
PubChem CID160755667
Molecular FormulaC42H67N3O8
Molecular Weight742.01 g/mol
Exact Mass741.49
IUPAC Name(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
SMILESCO[C@H]([C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCC1)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)C
InChIInChI=1S/C42H67N3O8/c1-27(2)32(25-36(47)42(4,5)43(6)7)40(49)44(8)38(30-19-14-15-20-30)35(52-9)26-37(48)45-22-16-21-33(45)39(53-10)28(3)34(46)24-31(41(50)51)23-29-17-12-11-13-18-29/h11-13,17-18,27-28,30-33,35,38-39H,14-16,19-26H2,1-10H3,(H,50,51)/t28-,31+,32-,33-,35+,38-,39+/m0/s1
InChIKeyTXWSNLVWLYKJBN-TWOUCRBZSA-N
XLogP5.53
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
CID 146730544
(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
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 160522949
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(pentadecyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 158066499
methyl 2-[[3-[1-[4-[[5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 158859175
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118425613
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159366089
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
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-aminooxyhexyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159146108
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoyl-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 160960677

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?
The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 160755667) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?
The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is CO[C@H]([C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCC1)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)C.
What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?
The InChIKey is TXWSNLVWLYKJBN-TWOUCRBZSA-N. The full InChI is InChI=1S/C42H67N3O8/c1-27(2)32(25-36(47)42(4,5)43(6)7)40(49)44(8)38(30-19-14-15-20-30)35(52-9)26-37(48)45-22-16-21-33(45)39(53-10)28(3)34(46)24-31(41(50)51)23-29-17-12-11-13-18-29/h11-13,17-18,27-28,30-33,35,38-39H,14-16,19-26H2,1-10H3,(H,50,51)/t28-,31+,32-,33-,35+,38-,39+/m0/s1.
What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 742.01 g/mol, XLogP of 5.53, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S)-4-cyclopentyl-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 160755667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).