(2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide

C54H44N6O4S4 — CID 129227446

IUPAC(2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide
SMILESO=C([C@@H](NSc1ccc2ncccc2c1)c1ccccc1)N(Cc1cc(-c2csc(CN(Cc3ccco3)C(=O)[C@H](NSc3ccc4ncccc4c3)c3ccccc3)c2)co1)Cc1cccs1
InChIInChI=1S/C54H44N6O4S4/c61-53(51(37-11-3-1-4-12-37)57-67-45-19-21-49-39(28-45)15-7-23-55-49)59(31-43-17-9-25-63-43)34-48-30-42(36-66-48)41-27-44(64-35-41)32-60(33-47-18-10-26-65-47)54(62)52(38-13-5-2-6-14-38)58-68-46-20-22-50-40(29-46)16-8-24-56-50/h1-30,35-36,51-52,57-58H,31-34H2/t51-,52+/m1/s1
InChIKeyGDWNFBYJAMWPGD-CECLPTFUSA-N
MW969.25 g/mol
LogP12.89
Rot. Bonds19

About (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide

(2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide (PubChem CID 129227446) has the molecular formula C54H44N6O4S4 and a molecular weight of 969.25 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide.

Molecular Properties

Compound Name(2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide
PubChem CID129227446
Molecular FormulaC54H44N6O4S4
Molecular Weight969.25 g/mol
Exact Mass968.23
IUPAC Name(2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide
SMILESO=C([C@@H](NSc1ccc2ncccc2c1)c1ccccc1)N(Cc1cc(-c2csc(CN(Cc3ccco3)C(=O)[C@H](NSc3ccc4ncccc4c3)c3ccccc3)c2)co1)Cc1cccs1
InChIInChI=1S/C54H44N6O4S4/c61-53(51(37-11-3-1-4-12-37)57-67-45-19-21-49-39(28-45)15-7-23-55-49)59(31-43-17-9-25-63-43)34-48-30-42(36-66-48)41-27-44(64-35-41)32-60(33-47-18-10-26-65-47)54(62)52(38-13-5-2-6-14-38)58-68-46-20-22-50-40(29-46)16-8-24-56-50/h1-30,35-36,51-52,57-58H,31-34H2/t51-,52+/m1/s1
InChIKeyGDWNFBYJAMWPGD-CECLPTFUSA-N
XLogP12.89
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.25
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide?
The IUPAC name of (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide (CID 129227446) is (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide.
What is the SMILES notation for (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide?
The canonical SMILES for (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide is O=C([C@@H](NSc1ccc2ncccc2c1)c1ccccc1)N(Cc1cc(-c2csc(CN(Cc3ccco3)C(=O)[C@H](NSc3ccc4ncccc4c3)c3ccccc3)c2)co1)Cc1cccs1.
What is the InChIKey of (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide?
The InChIKey is GDWNFBYJAMWPGD-CECLPTFUSA-N. The full InChI is InChI=1S/C54H44N6O4S4/c61-53(51(37-11-3-1-4-12-37)57-67-45-19-21-49-39(28-45)15-7-23-55-49)59(31-43-17-9-25-63-43)34-48-30-42(36-66-48)41-27-44(64-35-41)32-60(33-47-18-10-26-65-47)54(62)52(38-13-5-2-6-14-38)58-68-46-20-22-50-40(29-46)16-8-24-56-50/h1-30,35-36,51-52,57-58H,31-34H2/t51-,52+/m1/s1.
What are the key properties of (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide?
(2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide has a molecular weight of 969.25 g/mol, XLogP of 12.89, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(furan-2-ylmethyl)-2-phenyl-N-[[4-[5-[[[(2S)-2-phenyl-2-(quinolin-6-ylsulfanylamino)acetyl]-(thiophen-2-ylmethyl)amino]methyl]furan-3-yl]thiophen-2-yl]methyl]-2-(quinolin-6-ylsulfanylamino)acetamide is sourced from PubChem (CID 129227446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).