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

C61H69N9O9S — CID 171357360

IUPAC(2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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(OCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C61H69N9O9S/c1-37(2)54(70-34-43-15-5-7-19-46(43)60(70)77)61(78)69-35-44(71)32-51(69)58(75)64-33-42-25-24-41(55-38(3)65-36-80-55)30-52(42)79-29-27-63-56(73)47-20-8-9-21-48(47)66-57(74)49(22-10-11-26-62)67-59(76)50-23-13-28-68(50)53(72)31-40-17-12-16-39-14-4-6-18-45(39)40/h4-9,12,14-21,24-25,30,36-37,44,49-51,54,71H,10-11,13,22-23,26-29,31-35,62H2,1-3H3,(H,63,73)(H,64,75)(H,66,74)(H,67,76)/t44-,49-,50-,51-,54-/m0/s1
InChIKeyCHPPXVHKCHZTIK-VQJUJIIGSA-N
MW1104.34 g/mol
LogP6.13
Rot. Bonds22

About (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 171357360) has the molecular formula C61H69N9O9S and a molecular weight of 1104.34 g/mol. Its IUPAC name is (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 CID171357360
Molecular FormulaC61H69N9O9S
Molecular Weight1104.34 g/mol
Exact Mass1103.49
IUPAC Name(2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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(OCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C61H69N9O9S/c1-37(2)54(70-34-43-15-5-7-19-46(43)60(70)77)61(78)69-35-44(71)32-51(69)58(75)64-33-42-25-24-41(55-38(3)65-36-80-55)30-52(42)79-29-27-63-56(73)47-20-8-9-21-48(47)66-57(74)49(22-10-11-26-62)67-59(76)50-23-13-28-68(50)53(72)31-40-17-12-16-39-14-4-6-18-45(39)40/h4-9,12,14-21,24-25,30,36-37,44,49-51,54,71H,10-11,13,22-23,26-29,31-35,62H2,1-3H3,(H,63,73)(H,64,75)(H,66,74)(H,67,76)/t44-,49-,50-,51-,54-/m0/s1
InChIKeyCHPPXVHKCHZTIK-VQJUJIIGSA-N
XLogP6.13
TPSA245.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.34
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 171357360) is (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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(OCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1.
What is the InChIKey of (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 CHPPXVHKCHZTIK-VQJUJIIGSA-N. The full InChI is InChI=1S/C61H69N9O9S/c1-37(2)54(70-34-43-15-5-7-19-46(43)60(70)77)61(78)69-35-44(71)32-51(69)58(75)64-33-42-25-24-41(55-38(3)65-36-80-55)30-52(42)79-29-27-63-56(73)47-20-8-9-21-48(47)66-57(74)49(22-10-11-26-62)67-59(76)50-23-13-28-68(50)53(72)31-40-17-12-16-39-14-4-6-18-45(39)40/h4-9,12,14-21,24-25,30,36-37,44,49-51,54,71H,10-11,13,22-23,26-29,31-35,62H2,1-3H3,(H,63,73)(H,64,75)(H,66,74)(H,67,76)/t44-,49-,50-,51-,54-/m0/s1.
What are the key properties of (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 1104.34 g/mol, XLogP of 6.13, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[2-[2-[[2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoyl]amino]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 171357360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).