2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid

C49H63N9O13S2 — CID 164569813

IUPAC2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCOCCOCCOCCOc3ccc(C4CCN(S(=O)(=O)c5ccc(C(=O)NCC(=O)O)cc5)CC4)cc3)n2)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C49H63N9O13S2/c1-34-30-49(3,4)57(32-34)46-41(48(62)54-72(63,64)42-33-55(5)52-35(42)2)14-15-43(51-46)58-21-18-44(53-58)71-29-27-69-25-23-67-22-24-68-26-28-70-39-10-6-36(7-11-39)37-16-19-56(20-17-37)73(65,66)40-12-8-38(9-13-40)47(61)50-31-45(59)60/h6-15,18,21,33-34,37H,16-17,19-20,22-32H2,1-5H3,(H,50,61)(H,54,62)(H,59,60)/t34-/m0/s1
InChIKeyCTPAPIGHDGHXIP-UMSFTDKQSA-N
MW1050.23 g/mol
LogP3.94
Rot. Bonds25

About 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid

2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid (PubChem CID 164569813) has the molecular formula C49H63N9O13S2 and a molecular weight of 1050.23 g/mol. Its IUPAC name is 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
PubChem CID164569813
Molecular FormulaC49H63N9O13S2
Molecular Weight1050.23 g/mol
Exact Mass1049.40
IUPAC Name2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCOCCOCCOCCOc3ccc(C4CCN(S(=O)(=O)c5ccc(C(=O)NCC(=O)O)cc5)CC4)cc3)n2)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C49H63N9O13S2/c1-34-30-49(3,4)57(32-34)46-41(48(62)54-72(63,64)42-33-55(5)52-35(42)2)14-15-43(51-46)58-21-18-44(53-58)71-29-27-69-25-23-67-22-24-68-26-28-70-39-10-6-36(7-11-39)37-16-19-56(20-17-37)73(65,66)40-12-8-38(9-13-40)47(61)50-31-45(59)60/h6-15,18,21,33-34,37H,16-17,19-20,22-32H2,1-5H3,(H,50,61)(H,54,62)(H,59,60)/t34-/m0/s1
InChIKeyCTPAPIGHDGHXIP-UMSFTDKQSA-N
XLogP3.94
TPSA264.94 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.23
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid (CID 164569813) is 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCOCCOCCOCCOc3ccc(C4CCN(S(=O)(=O)c5ccc(C(=O)NCC(=O)O)cc5)CC4)cc3)n2)nc1N1C[C@@H](C)CC1(C)C.
What is the InChIKey of 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The InChIKey is CTPAPIGHDGHXIP-UMSFTDKQSA-N. The full InChI is InChI=1S/C49H63N9O13S2/c1-34-30-49(3,4)57(32-34)46-41(48(62)54-72(63,64)42-33-55(5)52-35(42)2)14-15-43(51-46)58-21-18-44(53-58)71-29-27-69-25-23-67-22-24-68-26-28-70-39-10-6-36(7-11-39)37-16-19-56(20-17-37)73(65,66)40-12-8-38(9-13-40)47(61)50-31-45(59)60/h6-15,18,21,33-34,37H,16-17,19-20,22-32H2,1-5H3,(H,50,61)(H,54,62)(H,59,60)/t34-/m0/s1.
What are the key properties of 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid has a molecular weight of 1050.23 g/mol, XLogP of 3.94, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[2-[2-[2-[2-[1-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid is sourced from PubChem (CID 164569813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).