(2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C79H114N14O26S4 — CID 58590018

IUPAC(2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O
InChIInChI=1S/C79H114N14O26S4/c1-78(2)68(92(56-120-78)122(106,107)62-10-5-22-80-54-62)70(96)86-64(72(98)99)52-58-12-16-60(17-13-58)118-76(104)90-32-28-88(29-33-90)74(102)84-26-42-116-50-48-114-40-20-66(94)82-24-7-36-110-44-46-112-38-9-39-113-47-45-111-37-8-25-83-67(95)21-41-115-49-51-117-43-27-85-75(103)89-30-34-91(35-31-89)77(105)119-61-18-14-59(15-19-61)53-65(73(100)101)87-71(97)69-79(3,4)121-57-93(69)123(108,109)63-11-6-23-81-55-63/h5-6,10-19,22-23,54-55,64-65,68-69H,7-9,20-21,24-53,56-57H2,1-4H3,(H,82,94)(H,83,95)(H,84,102)(H,85,103)(H,86,96)(H,87,97)(H,98,99)(H,100,101)/t64-,65-,68+,69+/m0/s1
InChIKeyWUCAEFOFJFNQMG-DYPAPVCISA-N
MW1804.12 g/mol
LogP2.45
Rot. Bonds52

About (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58590018) has the molecular formula C79H114N14O26S4 and a molecular weight of 1804.12 g/mol. Its IUPAC name is (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
PubChem CID58590018
Molecular FormulaC79H114N14O26S4
Molecular Weight1804.12 g/mol
Exact Mass1802.69
IUPAC Name(2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O
InChIInChI=1S/C79H114N14O26S4/c1-78(2)68(92(56-120-78)122(106,107)62-10-5-22-80-54-62)70(96)86-64(72(98)99)52-58-12-16-60(17-13-58)118-76(104)90-32-28-88(29-33-90)74(102)84-26-42-116-50-48-114-40-20-66(94)82-24-7-36-110-44-46-112-38-9-39-113-47-45-111-37-8-25-83-67(95)21-41-115-49-51-117-43-27-85-75(103)89-30-34-91(35-31-89)77(105)119-61-18-14-59(15-19-61)53-65(73(100)101)87-71(97)69-79(3,4)121-57-93(69)123(108,109)63-11-6-23-81-55-63/h5-6,10-19,22-23,54-55,64-65,68-69H,7-9,20-21,24-53,56-57H2,1-4H3,(H,82,94)(H,83,95)(H,84,102)(H,85,103)(H,86,96)(H,87,97)(H,98,99)(H,100,101)/t64-,65-,68+,69+/m0/s1
InChIKeyWUCAEFOFJFNQMG-DYPAPVCISA-N
XLogP2.45
TPSA489.14 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds52
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.12
LogP ≤ 52.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58590018) is (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The InChIKey is WUCAEFOFJFNQMG-DYPAPVCISA-N. The full InChI is InChI=1S/C79H114N14O26S4/c1-78(2)68(92(56-120-78)122(106,107)62-10-5-22-80-54-62)70(96)86-64(72(98)99)52-58-12-16-60(17-13-58)118-76(104)90-32-28-88(29-33-90)74(102)84-26-42-116-50-48-114-40-20-66(94)82-24-7-36-110-44-46-112-38-9-39-113-47-45-111-37-8-25-83-67(95)21-41-115-49-51-117-43-27-85-75(103)89-30-34-91(35-31-89)77(105)119-61-18-14-59(15-19-61)53-65(73(100)101)87-71(97)69-79(3,4)121-57-93(69)123(108,109)63-11-6-23-81-55-63/h5-6,10-19,22-23,54-55,64-65,68-69H,7-9,20-21,24-53,56-57H2,1-4H3,(H,82,94)(H,83,95)(H,84,102)(H,85,103)(H,86,96)(H,87,97)(H,98,99)(H,100,101)/t64-,65-,68+,69+/m0/s1.
What are the key properties of (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 1804.12 g/mol, XLogP of 2.45, 52 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58590018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).