methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate

C28H50N4O9 — CID 10841083

IUPACmethyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)O)[C@@H](C)O)[C@@H](O)CC(=O)OC
InChIInChI=1S/C28H50N4O9/c1-9-16(4)23(21(35)14-22(36)41-8)29-26(38)24(17(5)33)30-25(37)20(13-15(2)3)31(7)28(40)19-11-10-12-32(19)27(39)18(6)34/h15-21,23-24,33-35H,9-14H2,1-8H3,(H,29,38)(H,30,37)/t16-,17+,18-,19-,20+,21-,23+,24-/m0/s1
InChIKeyMXIGJPCMXIKXBI-UXAXOKIKSA-N
MW586.73 g/mol
LogP-0.45
Rot. Bonds15

About methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate

methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate (PubChem CID 10841083) has the molecular formula C28H50N4O9 and a molecular weight of 586.73 g/mol. Its IUPAC name is methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate
PubChem CID10841083
Molecular FormulaC28H50N4O9
Molecular Weight586.73 g/mol
Exact Mass586.36
IUPAC Namemethyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)O)[C@@H](C)O)[C@@H](O)CC(=O)OC
InChIInChI=1S/C28H50N4O9/c1-9-16(4)23(21(35)14-22(36)41-8)29-26(38)24(17(5)33)30-25(37)20(13-15(2)3)31(7)28(40)19-11-10-12-32(19)27(39)18(6)34/h15-21,23-24,33-35H,9-14H2,1-8H3,(H,29,38)(H,30,37)/t16-,17+,18-,19-,20+,21-,23+,24-/m0/s1
InChIKeyMXIGJPCMXIKXBI-UXAXOKIKSA-N
XLogP-0.45
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate with MolForge

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Related Compounds

(2S)-N-[(4R)-2,6-dimethyl-3-oxoheptan-4-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 58901304
(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid
CID 162961246
(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoic acid
CID 11438415
[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59211776
methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate
CID 90662493
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22706353
(2R)-1-[(2S)-2-[[(2S,4S)-4-[[(4R,5S)-4-[[(3R)-2-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoyl]oxybutanoyl]amino]-3-hydroxy-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 59886254
[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59680904
(2R)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456526
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18749285
(2R)-1-[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]piperidine-2-carboxylic acid
CID 177306387

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate?
The IUPAC name of methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate (CID 10841083) is methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate.
What is the SMILES notation for methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate?
The canonical SMILES for methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate is CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)O)[C@@H](C)O)[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate?
The InChIKey is MXIGJPCMXIKXBI-UXAXOKIKSA-N. The full InChI is InChI=1S/C28H50N4O9/c1-9-16(4)23(21(35)14-22(36)41-8)29-26(38)24(17(5)33)30-25(37)20(13-15(2)3)31(7)28(40)19-11-10-12-32(19)27(39)18(6)34/h15-21,23-24,33-35H,9-14H2,1-8H3,(H,29,38)(H,30,37)/t16-,17+,18-,19-,20+,21-,23+,24-/m0/s1.
What are the key properties of methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate?
methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate has a molecular weight of 586.73 g/mol, XLogP of -0.45, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate is sourced from PubChem (CID 10841083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).