methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate

C30H45N3O9 — CID 90662493

IUPACmethyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate
SMILESCOC(=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)OC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C30H45N3O9/c1-18(2)17-24(32(5)29(38)23-9-8-16-33(23)28(37)19(3)34)27(36)31-26(30(39)41-7)20(4)42-25(35)15-12-21-10-13-22(40-6)14-11-21/h10-11,13-14,18-20,23-24,26,34H,8-9,12,15-17H2,1-7H3,(H,31,36)/t19-,20+,23+,24-,26+/m1/s1
InChIKeySPXYEBPRUABYQE-XWJFPAQJSA-N
MW591.70 g/mol
LogP1.46
Rot. Bonds14

About methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate

methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate (PubChem CID 90662493) has the molecular formula C30H45N3O9 and a molecular weight of 591.70 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate
PubChem CID90662493
Molecular FormulaC30H45N3O9
Molecular Weight591.70 g/mol
Exact Mass591.32
IUPAC Namemethyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate
SMILESCOC(=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)OC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C30H45N3O9/c1-18(2)17-24(32(5)29(38)23-9-8-16-33(23)28(37)19(3)34)27(36)31-26(30(39)41-7)20(4)42-25(35)15-12-21-10-13-22(40-6)14-11-21/h10-11,13-14,18-20,23-24,26,34H,8-9,12,15-17H2,1-7H3,(H,31,36)/t19-,20+,23+,24-,26+/m1/s1
InChIKeySPXYEBPRUABYQE-XWJFPAQJSA-N
XLogP1.46
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.70
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate with MolForge

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Related Compounds

(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoic acid
CID 11438415
[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate
CID 59649264
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
(2S)-N-[(4R)-2,6-dimethyl-3-oxoheptan-4-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 58901304
[(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
[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
CID 147848620
[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59649263
benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90662567
(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
[(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)-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
2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate
CID 101049689

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate?
The IUPAC name of 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) is methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate is COC(=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)OC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate?
The InChIKey is SPXYEBPRUABYQE-XWJFPAQJSA-N. The full InChI is InChI=1S/C30H45N3O9/c1-18(2)17-24(32(5)29(38)23-9-8-16-33(23)28(37)19(3)34)27(36)31-26(30(39)41-7)20(4)42-25(35)15-12-21-10-13-22(40-6)14-11-21/h10-11,13-14,18-20,23-24,26,34H,8-9,12,15-17H2,1-7H3,(H,31,36)/t19-,20+,23+,24-,26+/m1/s1.
What are the key properties of methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate?
methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate has a molecular weight of 591.70 g/mol, XLogP of 1.46, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate is sourced from PubChem (CID 90662493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).