2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid

C51H84N8O22S2 — CID 146394154

IUPAC2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
SMILESC=CCOC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC/C=C/COC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C51H84N8O22S2/c1-11-28-78-43(66)20-26-58(41(64)16-14-37(60)52-22-31-82(72,73)74)24-18-39(62)56-45(33(2)3)47(68)54-35(6)49(70)80-30-13-12-29-79-44(67)21-27-59(42(65)17-15-38(61)53-23-32-83(75,76)77)25-19-40(63)57-46(34(4)5)48(69)55-36(7)50(71)81-51(8,9)10/h11-13,33-36,45-46H,1,14-32H2,2-10H3,(H,52,60)(H,53,61)(H,54,68)(H,55,69)(H,56,62)(H,57,63)(H,72,73,74)(H,75,76,77)/b13-12+/t35-,36-,45-,46-/m0/s1
InChIKeyRHZAKCMBIOTVHR-MPJGWHKSSA-N
MW1225.40 g/mol
LogP-1.22
Rot. Bonds40

About 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid

2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid (PubChem CID 146394154) has the molecular formula C51H84N8O22S2 and a molecular weight of 1225.40 g/mol. Its IUPAC name is 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
PubChem CID146394154
Molecular FormulaC51H84N8O22S2
Molecular Weight1225.40 g/mol
Exact Mass1224.51
IUPAC Name2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
SMILESC=CCOC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC/C=C/COC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C51H84N8O22S2/c1-11-28-78-43(66)20-26-58(41(64)16-14-37(60)52-22-31-82(72,73)74)24-18-39(62)56-45(33(2)3)47(68)54-35(6)49(70)80-30-13-12-29-79-44(67)21-27-59(42(65)17-15-38(61)53-23-32-83(75,76)77)25-19-40(63)57-46(34(4)5)48(69)55-36(7)50(71)81-51(8,9)10/h11-13,33-36,45-46H,1,14-32H2,2-10H3,(H,52,60)(H,53,61)(H,54,68)(H,55,69)(H,56,62)(H,57,63)(H,72,73,74)(H,75,76,77)/b13-12+/t35-,36-,45-,46-/m0/s1
InChIKeyRHZAKCMBIOTVHR-MPJGWHKSSA-N
XLogP-1.22
TPSA429.16 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.40
LogP ≤ 5-1.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-methyl-2-[3-[(3-oxo-3-prop-2-enoxypropyl)-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoylamino]butanoyl]amino]propanoic acid
CID 175335290
2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 146394023
2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 158746524
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate
CID 114264028
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
CID 142118833
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid (CID 146394154) is 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid is C=CCOC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC/C=C/COC(=O)CCN(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?
The InChIKey is RHZAKCMBIOTVHR-MPJGWHKSSA-N. The full InChI is InChI=1S/C51H84N8O22S2/c1-11-28-78-43(66)20-26-58(41(64)16-14-37(60)52-22-31-82(72,73)74)24-18-39(62)56-45(33(2)3)47(68)54-35(6)49(70)80-30-13-12-29-79-44(67)21-27-59(42(65)17-15-38(61)53-23-32-83(75,76)77)25-19-40(63)57-46(34(4)5)48(69)55-36(7)50(71)81-51(8,9)10/h11-13,33-36,45-46H,1,14-32H2,2-10H3,(H,52,60)(H,53,61)(H,54,68)(H,55,69)(H,56,62)(H,57,63)(H,72,73,74)(H,75,76,77)/b13-12+/t35-,36-,45-,46-/m0/s1.
What are the key properties of 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?
2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid has a molecular weight of 1225.40 g/mol, XLogP of -1.22, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(E)-4-[3-[[3-[[(2S)-3-methyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-[4-oxo-4-(2-sulfoethylamino)butanoyl]amino]propanoyloxy]but-2-enoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146394154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).