(2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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

C63H73N9O10S — CID 171349458

IUPAC(2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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(OCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C63H73N9O10S/c1-39(2)56(72-36-45-15-5-7-19-48(45)62(72)79)63(80)71-37-46(73)34-53(71)60(77)66-35-44-25-24-43(57-40(3)67-38-83-57)32-54(44)82-31-30-81-29-27-65-58(75)49-20-8-9-21-50(49)68-59(76)51(22-10-11-26-64)69-61(78)52-23-13-28-70(52)55(74)33-42-17-12-16-41-14-4-6-18-47(41)42/h4-9,12,14-21,24-25,32,38-39,46,51-53,56,73H,10-11,13,22-23,26-31,33-37,64H2,1-3H3,(H,65,75)(H,66,77)(H,68,76)(H,69,78)/t46-,51+,52+,53+,56+/m1/s1
InChIKeyTZUOEZBQUKEEEL-LLRYOLIBSA-N
MW1148.40 g/mol
LogP6.14
Rot. Bonds25

About (2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 171349458) has the molecular formula C63H73N9O10S and a molecular weight of 1148.40 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 CID171349458
Molecular FormulaC63H73N9O10S
Molecular Weight1148.40 g/mol
Exact Mass1147.52
IUPAC Name(2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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(OCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C63H73N9O10S/c1-39(2)56(72-36-45-15-5-7-19-48(45)62(72)79)63(80)71-37-46(73)34-53(71)60(77)66-35-44-25-24-43(57-40(3)67-38-83-57)32-54(44)82-31-30-81-29-27-65-58(75)49-20-8-9-21-50(49)68-59(76)51(22-10-11-26-64)69-61(78)52-23-13-28-70(52)55(74)33-42-17-12-16-41-14-4-6-18-47(41)42/h4-9,12,14-21,24-25,32,38-39,46,51-53,56,73H,10-11,13,22-23,26-31,33-37,64H2,1-3H3,(H,65,75)(H,66,77)(H,68,76)(H,69,78)/t46-,51+,52+,53+,56+/m1/s1
InChIKeyTZUOEZBQUKEEEL-LLRYOLIBSA-N
XLogP6.14
TPSA254.93 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001148.40
LogP ≤ 56.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 171349458) is (2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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(OCCOCCNC(=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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 TZUOEZBQUKEEEL-LLRYOLIBSA-N. The full InChI is InChI=1S/C63H73N9O10S/c1-39(2)56(72-36-45-15-5-7-19-48(45)62(72)79)63(80)71-37-46(73)34-53(71)60(77)66-35-44-25-24-43(57-40(3)67-38-83-57)32-54(44)82-31-30-81-29-27-65-58(75)49-20-8-9-21-50(49)68-59(76)51(22-10-11-26-64)69-61(78)52-23-13-28-70(52)55(74)33-42-17-12-16-41-14-4-6-18-47(41)42/h4-9,12,14-21,24-25,32,38-39,46,51-53,56,73H,10-11,13,22-23,26-31,33-37,64H2,1-3H3,(H,65,75)(H,66,77)(H,68,76)(H,69,78)/t46-,51+,52+,53+,56+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 1148.40 g/mol, XLogP of 6.14, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 171349458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).