2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid

C46H68N4O7S2 — CID 170429633

IUPAC2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1
InChIInChI=1S/C46H68N4O7S2/c1-32-22-27-40(59(55,56)57)37(28-32)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-41(52)49-43(46(4,5)6)45(54)50-30-38(51)29-39(50)44(53)48-33(2)35-23-25-36(26-24-35)42-34(3)47-31-58-42/h22-28,31,33,38-39,43,51H,7-21,29-30H2,1-6H3,(H,48,53)(H,49,52)(H,55,56,57)/t33-,38+,39-,43+/m0/s1
InChIKeyBGGIEOFHNIYSCN-SVCUFZHQSA-N
MW853.20 g/mol
LogP9.05
Rot. Bonds23

About 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid

2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid (PubChem CID 170429633) has the molecular formula C46H68N4O7S2 and a molecular weight of 853.20 g/mol. Its IUPAC name is 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid
PubChem CID170429633
Molecular FormulaC46H68N4O7S2
Molecular Weight853.20 g/mol
Exact Mass852.45
IUPAC Name2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1
InChIInChI=1S/C46H68N4O7S2/c1-32-22-27-40(59(55,56)57)37(28-32)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-41(52)49-43(46(4,5)6)45(54)50-30-38(51)29-39(50)44(53)48-33(2)35-23-25-36(26-24-35)42-34(3)47-31-58-42/h22-28,31,33,38-39,43,51H,7-21,29-30H2,1-6H3,(H,48,53)(H,49,52)(H,55,56,57)/t33-,38+,39-,43+/m0/s1
InChIKeyBGGIEOFHNIYSCN-SVCUFZHQSA-N
XLogP9.05
TPSA166.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.20
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid with MolForge

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Related Compounds

12-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecanoic acid
CID 155047592
(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170330058
[15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate
CID 170429560
6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 155706069
6-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 139331473
(2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170429765
(2S,4R)-1-[(2S)-2-[5-(ethylamino)pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 177009467
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167520233
5-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 139331529
[11-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl] carbamate
CID 175609080
tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate
CID 166520125
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480

Frequently Asked Questions

What is the IUPAC name of 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid (CID 170429633) is 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1.
What is the InChIKey of 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid?
The InChIKey is BGGIEOFHNIYSCN-SVCUFZHQSA-N. The full InChI is InChI=1S/C46H68N4O7S2/c1-32-22-27-40(59(55,56)57)37(28-32)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-41(52)49-43(46(4,5)6)45(54)50-30-38(51)29-39(50)44(53)48-33(2)35-23-25-36(26-24-35)42-34(3)47-31-58-42/h22-28,31,33,38-39,43,51H,7-21,29-30H2,1-6H3,(H,48,53)(H,49,52)(H,55,56,57)/t33-,38+,39-,43+/m0/s1.
What are the key properties of 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid?
2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid has a molecular weight of 853.20 g/mol, XLogP of 9.05, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-16-oxohexadecyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 170429633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).