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

C42H69N3O9 — CID 158046475

IUPACmethyl (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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@@H](C)O)N(C)C)C(C)C
InChIInChI=1S/C42H69N3O9/c1-13-27(4)38(44(9)41(50)32(26(2)3)24-35(48)39(29(6)46)43(7)8)36(52-10)25-37(49)45-21-17-20-33(45)40(53-11)28(5)34(47)23-31(42(51)54-12)22-30-18-15-14-16-19-30/h14-16,18-19,26-29,31-33,36,38-40,46H,13,17,20-25H2,1-12H3/t27-,28-,29+,31+,32-,33-,36+,38-,39-,40+/m0/s1
InChIKeyFIYVXKNNHQLGRA-LTHHKTIISA-N
MW760.03 g/mol
LogP4.44
Rot. Bonds23

About 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

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 (PubChem CID 158046475) has the molecular formula C42H69N3O9 and a molecular weight of 760.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID158046475
Molecular FormulaC42H69N3O9
Molecular Weight760.03 g/mol
Exact Mass759.50
IUPAC Namemethyl (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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@@H](C)O)N(C)C)C(C)C
InChIInChI=1S/C42H69N3O9/c1-13-27(4)38(44(9)41(50)32(26(2)3)24-35(48)39(29(6)46)43(7)8)36(52-10)25-37(49)45-21-17-20-33(45)40(53-11)28(5)34(47)23-31(42(51)54-12)22-30-18-15-14-16-19-30/h14-16,18-19,26-29,31-33,36,38-40,46H,13,17,20-25H2,1-12H3/t27-,28-,29+,31+,32-,33-,36+,38-,39-,40+/m0/s1
InChIKeyFIYVXKNNHQLGRA-LTHHKTIISA-N
XLogP4.44
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.03
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
methyl (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-(5-methyl-4-oxohexanoyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 167672216
methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-(3-aminooxetan-3-yl)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
CID 160522947
(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
(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
1-aminopropan-2-yl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,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-oxohexanoate;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,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;tert-butyl N-(2-hydroxypropyl)carbamate;1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,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-oxohexanoate;hydrochloride
CID 169431705
(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
(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
(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
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 149479556
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 159421557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@@H](C)O)N(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is FIYVXKNNHQLGRA-LTHHKTIISA-N. The full InChI is InChI=1S/C42H69N3O9/c1-13-27(4)38(44(9)41(50)32(26(2)3)24-35(48)39(29(6)46)43(7)8)36(52-10)25-37(49)45-21-17-20-33(45)40(53-11)28(5)34(47)23-31(42(51)54-12)22-30-18-15-14-16-19-30/h14-16,18-19,26-29,31-33,36,38-40,46H,13,17,20-25H2,1-12H3/t27-,28-,29+,31+,32-,33-,36+,38-,39-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 760.03 g/mol, XLogP of 4.44, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158046475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).