(2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid

C45H72N4O8 — CID 159366092

IUPAC(2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C)CC(C)C
InChIInChI=1S/C45H72N4O8/c1-13-29(6)42(48(10)44(53)31(21-27(2)3)23-38(51)41(28(4)5)47(8)9)39(56-11)25-40(52)49-20-16-19-36(49)43(57-12)30(7)37(50)24-32(45(54)55)22-33-26-46-35-18-15-14-17-34(33)35/h14-15,17-18,26-32,36,39,41-43,46H,13,16,19-25H2,1-12H3,(H,54,55)/t29-,30-,31?,32?,36-,39+,41-,42-,43+/m0/s1
InChIKeyGKWUIGNZCLWFMT-FJWRVKQZSA-N
MW797.09 g/mol
LogP6.50
Rot. Bonds24

About (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 159366092) has the molecular formula C45H72N4O8 and a molecular weight of 797.09 g/mol. Its IUPAC name is (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid
PubChem CID159366092
Molecular FormulaC45H72N4O8
Molecular Weight797.09 g/mol
Exact Mass796.54
IUPAC Name(2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C)CC(C)C
InChIInChI=1S/C45H72N4O8/c1-13-29(6)42(48(10)44(53)31(21-27(2)3)23-38(51)41(28(4)5)47(8)9)39(56-11)25-40(52)49-20-16-19-36(49)43(57-12)30(7)37(50)24-32(45(54)55)22-33-26-46-35-18-15-14-17-34(33)35/h14-15,17-18,26-32,36,39,41-43,46H,13,16,19-25H2,1-12H3,(H,54,55)/t29-,30-,31?,32?,36-,39+,41-,42-,43+/m0/s1
InChIKeyGKWUIGNZCLWFMT-FJWRVKQZSA-N
XLogP6.50
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid 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
(2S)-2-amino-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 147506208
(2,5-dioxopyrrolidin-1-yl) 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoate
CID 149123912
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 162079780
(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
(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
(2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate
CID 160707101
(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,5S)-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxoheptyl]-methylamino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 148862557
(2S,5R,6R)-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-2-(2-methylsulfanylethyl)-4-oxohexanoic acid
CID 159366088
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid?
The IUPAC name of (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid (CID 159366092) is (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid?
The canonical SMILES for (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C)CC(C)C.
What is the InChIKey of (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid?
The InChIKey is GKWUIGNZCLWFMT-FJWRVKQZSA-N. The full InChI is InChI=1S/C45H72N4O8/c1-13-29(6)42(48(10)44(53)31(21-27(2)3)23-38(51)41(28(4)5)47(8)9)39(56-11)25-40(52)49-20-16-19-36(49)43(57-12)30(7)37(50)24-32(45(54)55)22-33-26-46-35-18-15-14-17-34(33)35/h14-15,17-18,26-32,36,39,41-43,46H,13,16,19-25H2,1-12H3,(H,54,55)/t29-,30-,31?,32?,36-,39+,41-,42-,43+/m0/s1.
What are the key properties of (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid?
(2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 797.09 g/mol, XLogP of 6.50, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-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]-2-(1H-indol-3-ylmethyl)-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 159366092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).