(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

C38H69N3O8S — CID 159366088

IUPAC(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
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](CCSC)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C38H69N3O8S/c1-14-25(6)35(40(10)37(45)28(23(2)3)21-31(43)34(24(4)5)39(8)9)32(48-11)22-33(44)41-18-15-16-29(41)36(49-12)26(7)30(42)20-27(38(46)47)17-19-50-13/h23-29,32,34-36H,14-22H2,1-13H3,(H,46,47)/t25-,26-,27+,28-,29-,32+,34-,35-,36+/m0/s1
InChIKeyFHLQKYYRKZUCDS-HMSBZVKUSA-N
MW728.05 g/mol
LogP5.14
Rot. Bonds24

About (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

(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 (PubChem CID 159366088) has the molecular formula C38H69N3O8S and a molecular weight of 728.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159366088
Molecular FormulaC38H69N3O8S
Molecular Weight728.05 g/mol
Exact Mass727.48
IUPAC Name(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
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](CCSC)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C38H69N3O8S/c1-14-25(6)35(40(10)37(45)28(23(2)3)21-31(43)34(24(4)5)39(8)9)32(48-11)22-33(44)41-18-15-16-29(41)36(49-12)26(7)30(42)20-27(38(46)47)17-19-50-13/h23-29,32,34-36H,14-22H2,1-13H3,(H,46,47)/t25-,26-,27+,28-,29-,32+,34-,35-,36+/m0/s1
InChIKeyFHLQKYYRKZUCDS-HMSBZVKUSA-N
XLogP5.14
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.05
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 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,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)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158451409
(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)-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
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
methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate
CID 149496971
(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
(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-[(4-aminophenyl)methyl]-6-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 158679643
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-5-(azidomethyl)-1-methoxy-2-methyl-6-[(4-methylphenyl)methylamino]-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158152779

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CCSC)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is FHLQKYYRKZUCDS-HMSBZVKUSA-N. The full InChI is InChI=1S/C38H69N3O8S/c1-14-25(6)35(40(10)37(45)28(23(2)3)21-31(43)34(24(4)5)39(8)9)32(48-11)22-33(44)41-18-15-16-29(41)36(49-12)26(7)30(42)20-27(38(46)47)17-19-50-13/h23-29,32,34-36H,14-22H2,1-13H3,(H,46,47)/t25-,26-,27+,28-,29-,32+,34-,35-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 728.05 g/mol, XLogP of 5.14, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159366088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).