3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid

C126H210N10O34 — CID 159222224

IUPAC3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)COCc1ccc(NC(=O)[C@@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](/C=C/C(=O)COCc1ccc(NC(=O)[C@@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)CC(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)CCOCCOCCC(=O)O
InChIInChI=1S/C60H99N5O14.C58H97N5O14.C8H14O6/c1-16-41(8)56(64(13)60(74)49(39(4)5)34-51(68)55(40(6)7)63(11)12)52(75-14)35-53(69)65-27-17-18-50(65)57(76-15)43(10)59(73)62-46(32-38(2)3)23-24-48(67)37-79-36-44-19-21-45(22-20-44)61-58(72)42(9)33-47(66)25-28-77-30-31-78-29-26-54(70)71;1-16-39(8)54(62(13)58(72)45(37(4)5)32-48(65)53(38(6)7)61(11)12)50(73-14)33-51(67)63-25-17-18-47(63)55(74-15)41(10)57(71)60-46(30-36(2)3)49(66)35-77-34-42-19-21-43(22-20-42)59-56(70)40(9)31-44(64)23-26-75-28-29-76-27-24-52(68)69;9-7(10)1-3-13-5-6-14-4-2-8(11)12/h19-24,38-43,46,49-50,52,55-57H,16-18,25-37H2,1-15H3,(H,61,72)(H,62,73)(H,70,71);19-22,36-41,45-47,50,53-55H,16-18,23-35H2,1-15H3,(H,59,70)(H,60,71)(H,68,69);1-6H2,(H,9,10)(H,11,12)/b24-23+;;/t41-,42-,43+,46+,49-,50-,52+,55-,56-,57+;39-,40-,41+,45-,46-,47-,50+,53-,54-,55+;/m00./s1
InChIKeyKRVKVYWZCUQOCF-KUSOAFMKSA-N
MW2409.10 g/mol
LogP13.47
Rot. Bonds88

About 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid

3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid (PubChem CID 159222224) has the molecular formula C126H210N10O34 and a molecular weight of 2409.10 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid
PubChem CID159222224
Molecular FormulaC126H210N10O34
Molecular Weight2409.10 g/mol
Exact Mass2407.50
IUPAC Name3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)COCc1ccc(NC(=O)[C@@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](/C=C/C(=O)COCc1ccc(NC(=O)[C@@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)CC(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)CCOCCOCCC(=O)O
InChIInChI=1S/C60H99N5O14.C58H97N5O14.C8H14O6/c1-16-41(8)56(64(13)60(74)49(39(4)5)34-51(68)55(40(6)7)63(11)12)52(75-14)35-53(69)65-27-17-18-50(65)57(76-15)43(10)59(73)62-46(32-38(2)3)23-24-48(67)37-79-36-44-19-21-45(22-20-44)61-58(72)42(9)33-47(66)25-28-77-30-31-78-29-26-54(70)71;1-16-39(8)54(62(13)58(72)45(37(4)5)32-48(65)53(38(6)7)61(11)12)50(73-14)33-51(67)63-25-17-18-47(63)55(74-15)41(10)57(71)60-46(30-36(2)3)49(66)35-77-34-42-19-21-43(22-20-42)59-56(70)40(9)31-44(64)23-26-75-28-29-76-27-24-52(68)69;9-7(10)1-3-13-5-6-14-4-2-8(11)12/h19-24,38-43,46,49-50,52,55-57H,16-18,25-37H2,1-15H3,(H,61,72)(H,62,73)(H,70,71);19-22,36-41,45-47,50,53-55H,16-18,23-35H2,1-15H3,(H,59,70)(H,60,71)(H,68,69);1-6H2,(H,9,10)(H,11,12)/b24-23+;;/t41-,42-,43+,46+,49-,50-,52+,55-,56-,57+;39-,40-,41+,45-,46-,47-,50+,53-,54-,55+;/m00./s1
InChIKeyKRVKVYWZCUQOCF-KUSOAFMKSA-N
XLogP13.47
TPSA566.50 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds88
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.10
LogP ≤ 513.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[(5R)-6-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid
CID 153093989
3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
CID 123691816
4-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-6-methylhept-2-enoic acid
CID 123795309
(2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide
CID 11766147
(4-acetamidophenyl)methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159138369
[4-[[(2R)-9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methyl-4-oxononanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 157307558
[4-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159029716
[4-[[(2S)-2-amino-6-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 160878858
(2S)-N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 143470805
3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 118018611
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161053848

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid (CID 159222224) is 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)COCc1ccc(NC(=O)[C@@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](/C=C/C(=O)COCc1ccc(NC(=O)[C@@H](C)CC(=O)CCOCCOCCC(=O)O)cc1)CC(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)CCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?
The InChIKey is KRVKVYWZCUQOCF-KUSOAFMKSA-N. The full InChI is InChI=1S/C60H99N5O14.C58H97N5O14.C8H14O6/c1-16-41(8)56(64(13)60(74)49(39(4)5)34-51(68)55(40(6)7)63(11)12)52(75-14)35-53(69)65-27-17-18-50(65)57(76-15)43(10)59(73)62-46(32-38(2)3)23-24-48(67)37-79-36-44-19-21-45(22-20-44)61-58(72)42(9)33-47(66)25-28-77-30-31-78-29-26-54(70)71;1-16-39(8)54(62(13)58(72)45(37(4)5)32-48(65)53(38(6)7)61(11)12)50(73-14)33-51(67)63-25-17-18-47(63)55(74-15)41(10)57(71)60-46(30-36(2)3)49(66)35-77-34-42-19-21-43(22-20-42)59-56(70)40(9)31-44(64)23-26-75-28-29-76-27-24-52(68)69;9-7(10)1-3-13-5-6-14-4-2-8(11)12/h19-24,38-43,46,49-50,52,55-57H,16-18,25-37H2,1-15H3,(H,61,72)(H,62,73)(H,70,71);19-22,36-41,45-47,50,53-55H,16-18,23-35H2,1-15H3,(H,59,70)(H,60,71)(H,68,69);1-6H2,(H,9,10)(H,11,12)/b24-23+;;/t41-,42-,43+,46+,49-,50-,52+,55-,56-,57+;39-,40-,41+,45-,46-,47-,50+,53-,54-,55+;/m00./s1.
What are the key properties of 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid?
3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid has a molecular weight of 2409.10 g/mol, XLogP of 13.47, 88 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethoxy)ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(3S)-3-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-5-methyl-2-oxohexoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid;3-[2-[(5S)-6-[4-[[(E,5S)-5-[[(2R,3R)-3-[(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]-3-methoxy-2-methylpropanoyl]amino]-7-methyl-2-oxooct-3-enoxy]methyl]anilino]-5-methyl-3,6-dioxohexoxy]ethoxy]propanoic acid is sourced from PubChem (CID 159222224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).