methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

C29H51N5O8 — CID 146647930

IUPACmethyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H51N5O8/c1-8-18(2)26(33(4)24(36)16-31-29(39)20-11-9-13-30-20)22(40-5)15-23(35)34-14-10-12-21(34)27(42-7)19(3)28(38)32-17-25(37)41-6/h18-22,26-27,30H,8-17H2,1-7H3,(H,31,39)(H,32,38)/t18?,19?,20-,21-,22?,26?,27?/m0/s1
InChIKeyQZTDQOPFTVSPRV-AUEYHBCKSA-N
MW597.75 g/mol
LogP0.06
Rot. Bonds16

About methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (PubChem CID 146647930) has the molecular formula C29H51N5O8 and a molecular weight of 597.75 g/mol. Its IUPAC name is methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
PubChem CID146647930
Molecular FormulaC29H51N5O8
Molecular Weight597.75 g/mol
Exact Mass597.37
IUPAC Namemethyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H51N5O8/c1-8-18(2)26(33(4)24(36)16-31-29(39)20-11-9-13-30-20)22(40-5)15-23(35)34-14-10-12-21(34)27(42-7)19(3)28(38)32-17-25(37)41-6/h18-22,26-27,30H,8-17H2,1-7H3,(H,31,39)(H,32,38)/t18?,19?,20-,21-,22?,26?,27?/m0/s1
InChIKeyQZTDQOPFTVSPRV-AUEYHBCKSA-N
XLogP0.06
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(2-methoxy-2-oxoethyl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 123476608
3-hydroxy-N-[2-[[1-[2-[3-(2-hydroxyethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]azetidine-2-carboxamide
CID 170794542
2-[[(3R)-3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 167036889
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 144997635
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
CID 134548829
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-aminobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155206919
N-(2-hydroxyethyl)-3-[1-[4-[[2-[[3-hydroxy-2-(methylamino)butanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 170794576
N-[2-[[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144592043
[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 144997629
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene
CID 144975149
3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 146415508
2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene
CID 171833940

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (CID 146647930) is methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The InChIKey is QZTDQOPFTVSPRV-AUEYHBCKSA-N. The full InChI is InChI=1S/C29H51N5O8/c1-8-18(2)26(33(4)24(36)16-31-29(39)20-11-9-13-30-20)22(40-5)15-23(35)34-14-10-12-21(34)27(42-7)19(3)28(38)32-17-25(37)41-6/h18-22,26-27,30H,8-17H2,1-7H3,(H,31,39)(H,32,38)/t18?,19?,20-,21-,22?,26?,27?/m0/s1.
What are the key properties of methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate has a molecular weight of 597.75 g/mol, XLogP of 0.06, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is sourced from PubChem (CID 146647930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).