(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C55H79F2N7O16S — CID 162249614

IUPAC(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)c1ccccc1
InChIInChI=1S/C55H79F2N7O16S/c1-40(2)51(46(65)38-41(3)52(70)59-19-9-18-55(42-10-7-6-8-11-42)64(54(71)62(4)72-5)61-53(81-55)44-39-43(56)12-13-45(44)57)60-48(67)17-22-73-24-26-75-28-30-77-32-34-79-36-37-80-35-33-78-31-29-76-27-25-74-23-20-58-47(66)16-21-63-49(68)14-15-50(63)69/h6-8,10-15,39-41,51H,9,16-38H2,1-5H3,(H,58,66)(H,59,70)(H,60,67)/t41-,51+,55+/m1/s1
InChIKeyZXURNBGGBKSNCI-QIHCAEFASA-N
MW1164.33 g/mol
LogP3.73
Rot. Bonds43

About (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 162249614) has the molecular formula C55H79F2N7O16S and a molecular weight of 1164.33 g/mol. Its IUPAC name is (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID162249614
Molecular FormulaC55H79F2N7O16S
Molecular Weight1164.33 g/mol
Exact Mass1163.53
IUPAC Name(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)c1ccccc1
InChIInChI=1S/C55H79F2N7O16S/c1-40(2)51(46(65)38-41(3)52(70)59-19-9-18-55(42-10-7-6-8-11-42)64(54(71)62(4)72-5)61-53(81-55)44-39-43(56)12-13-45(44)57)60-48(67)17-22-73-24-26-75-28-30-77-32-34-79-36-37-80-35-33-78-31-29-76-27-25-74-23-20-58-47(66)16-21-63-49(68)14-15-50(63)69/h6-8,10-15,39-41,51H,9,16-38H2,1-5H3,(H,58,66)(H,59,70)(H,60,67)/t41-,51+,55+/m1/s1
InChIKeyZXURNBGGBKSNCI-QIHCAEFASA-N
XLogP3.73
TPSA260.73 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.33
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide with MolForge

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Related Compounds

(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 145215947
(2S)-2-[3-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 135224213
(2S)-2-[3-[(6-amino-3-oxohexanoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 160693156
(2S)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-[3-(methylideneamino)propyl]-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 139375874
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 131972134
tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
CID 175886613
methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate
CID 176613315
3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
CID 145101123
3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid
CID 145101177
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 162249614) is (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is ZXURNBGGBKSNCI-QIHCAEFASA-N. The full InChI is InChI=1S/C55H79F2N7O16S/c1-40(2)51(46(65)38-41(3)52(70)59-19-9-18-55(42-10-7-6-8-11-42)64(54(71)62(4)72-5)61-53(81-55)44-39-43(56)12-13-45(44)57)60-48(67)17-22-73-24-26-75-28-30-77-32-34-79-36-37-80-35-33-78-31-29-76-27-25-74-23-20-58-47(66)16-21-63-49(68)14-15-50(63)69/h6-8,10-15,39-41,51H,9,16-38H2,1-5H3,(H,58,66)(H,59,70)(H,60,67)/t41-,51+,55+/m1/s1.
What are the key properties of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 1164.33 g/mol, XLogP of 3.73, 43 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]propyl]-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 162249614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).