(2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C67H81N9O12S — CID 171358492

IUPAC(2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C67H81N9O12S/c1-43(2)60(76-40-49-15-5-7-19-52(49)66(76)83)67(84)75-41-50(77)38-57(75)64(81)70-39-48-25-24-47(61-44(3)71-42-89-61)36-58(48)88-35-34-87-33-32-86-31-30-85-29-27-69-62(79)53-20-8-9-21-54(53)72-63(80)55(22-10-11-26-68)73-65(82)56-23-13-28-74(56)59(78)37-46-17-12-16-45-14-4-6-18-51(45)46/h4-9,12,14-21,24-25,36,42-43,50,55-57,60,77H,10-11,13,22-23,26-35,37-41,68H2,1-3H3,(H,69,79)(H,70,81)(H,72,80)(H,73,82)/t50-,55+,56+,57+,60+/m1/s1
InChIKeyJNCJGHAWKIMBIN-VVDNDRTASA-N
MW1236.50 g/mol
LogP6.17
Rot. Bonds31

About (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171358492) has the molecular formula C67H81N9O12S and a molecular weight of 1236.50 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID171358492
Molecular FormulaC67H81N9O12S
Molecular Weight1236.50 g/mol
Exact Mass1235.57
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C67H81N9O12S/c1-43(2)60(76-40-49-15-5-7-19-52(49)66(76)83)67(84)75-41-50(77)38-57(75)64(81)70-39-48-25-24-47(61-44(3)71-42-89-61)36-58(48)88-35-34-87-33-32-86-31-30-85-29-27-69-62(79)53-20-8-9-21-54(53)72-63(80)55(22-10-11-26-68)73-65(82)56-23-13-28-74(56)59(78)37-46-17-12-16-45-14-4-6-18-51(45)46/h4-9,12,14-21,24-25,36,42-43,50,55-57,60,77H,10-11,13,22-23,26-35,37-41,68H2,1-3H3,(H,69,79)(H,70,81)(H,72,80)(H,73,82)/t50-,55+,56+,57+,60+/m1/s1
InChIKeyJNCJGHAWKIMBIN-VVDNDRTASA-N
XLogP6.17
TPSA273.39 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.50
LogP ≤ 56.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171358492) is (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JNCJGHAWKIMBIN-VVDNDRTASA-N. The full InChI is InChI=1S/C67H81N9O12S/c1-43(2)60(76-40-49-15-5-7-19-52(49)66(76)83)67(84)75-41-50(77)38-57(75)64(81)70-39-48-25-24-47(61-44(3)71-42-89-61)36-58(48)88-35-34-87-33-32-86-31-30-85-29-27-69-62(79)53-20-8-9-21-54(53)72-63(80)55(22-10-11-26-68)73-65(82)56-23-13-28-74(56)59(78)37-46-17-12-16-45-14-4-6-18-51(45)46/h4-9,12,14-21,24-25,36,42-43,50,55-57,60,77H,10-11,13,22-23,26-35,37-41,68H2,1-3H3,(H,69,79)(H,70,81)(H,72,80)(H,73,82)/t50-,55+,56+,57+,60+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1236.50 g/mol, XLogP of 6.17, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171358492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).