(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C70H81FN10O8S — CID 175798519

IUPAC(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCCCNC(=O)COc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c3)c2ncn1C1CCC(O)CC1
InChIInChI=1S/C70H81FN10O8S/c1-45-62(90-44-77-45)50-26-27-51(39-75-66(86)55-38-54(83)41-79(55)67(87)63(69(2,3)4)78-68(88)70(71)32-33-70)56(37-50)89-42-58(85)74-35-16-14-25-57(84)73-34-15-6-5-9-18-46-19-17-20-47(36-46)40-80-61(49-23-12-8-13-24-49)59(48-21-10-7-11-22-48)60-64(72)81(43-76-65(60)80)52-28-30-53(82)31-29-52/h7-8,10-13,17,19-24,26-27,36-37,43-44,52-55,63,72,82-83H,5-6,14-16,25,28-35,38-42H2,1-4H3,(H,73,84)(H,74,85)(H,75,86)(H,78,88)/b72-64-/t52?,53?,54-,55+,63-/m1/s1
InChIKeyIXKUUBWGFVPWAR-HSVZKDBJSA-N
MW1241.54 g/mol
LogP9.22
Rot. Bonds24

About (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175798519) has the molecular formula C70H81FN10O8S and a molecular weight of 1241.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID175798519
Molecular FormulaC70H81FN10O8S
Molecular Weight1241.54 g/mol
Exact Mass1240.59
IUPAC Name(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCCCNC(=O)COc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c3)c2ncn1C1CCC(O)CC1
InChIInChI=1S/C70H81FN10O8S/c1-45-62(90-44-77-45)50-26-27-51(39-75-66(86)55-38-54(83)41-79(55)67(87)63(69(2,3)4)78-68(88)70(71)32-33-70)56(37-50)89-42-58(85)74-35-16-14-25-57(84)73-34-15-6-5-9-18-46-19-17-20-47(36-46)40-80-61(49-23-12-8-13-24-49)59(48-21-10-7-11-22-48)60-64(72)81(43-76-65(60)80)52-28-30-53(82)31-29-52/h7-8,10-13,17,19-24,26-27,36-37,43-44,52-55,63,72,82-83H,5-6,14-16,25,28-35,38-42H2,1-4H3,(H,73,84)(H,74,85)(H,75,86)(H,78,88)/b72-64-/t52?,53?,54-,55+,63-/m1/s1
InChIKeyIXKUUBWGFVPWAR-HSVZKDBJSA-N
XLogP9.22
TPSA245.89 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.54
LogP ≤ 59.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175798509
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
CID 175798470
9-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]nonanoic acid
CID 167519566
[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
CID 164924829
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-hept-6-ynoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 178080616
1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175842670
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163266290
methyl 4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butanoate
CID 167520572
N-[[2-aminooxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156817383
(2S,4R)-N-[[2-(7-bromoheptoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166024000
(2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170429728
N-[[2-(14-bromotetradecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 171604599

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175798519) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCCCNC(=O)COc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c3)c2ncn1C1CCC(O)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IXKUUBWGFVPWAR-HSVZKDBJSA-N. The full InChI is InChI=1S/C70H81FN10O8S/c1-45-62(90-44-77-45)50-26-27-51(39-75-66(86)55-38-54(83)41-79(55)67(87)63(69(2,3)4)78-68(88)70(71)32-33-70)56(37-50)89-42-58(85)74-35-16-14-25-57(84)73-34-15-6-5-9-18-46-19-17-20-47(36-46)40-80-61(49-23-12-8-13-24-49)59(48-21-10-7-11-22-48)60-64(72)81(43-76-65(60)80)52-28-30-53(82)31-29-52/h7-8,10-13,17,19-24,26-27,36-37,43-44,52-55,63,72,82-83H,5-6,14-16,25,28-35,38-42H2,1-4H3,(H,73,84)(H,74,85)(H,75,86)(H,78,88)/b72-64-/t52?,53?,54-,55+,63-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1241.54 g/mol, XLogP of 9.22, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[5-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-5-oxopentyl]amino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175798519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).