(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid

C118H162F4N18O31 — CID 171621918

IUPAC(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
SMILESCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NC)C(C)C)C(C)C
InChIInChI=1S/C118H162F4N18O31/c1-72(2)104(113(161)130-85(108(156)123-11)38-46-138(99(149)70-141)106(117(5,6)7)91-60-76(80-62-78(119)30-32-82(80)121)68-134(91)66-74-22-15-13-16-23-74)132-111(159)89-26-20-44-136(89)115(163)87(64-101(151)152)128-95(145)40-48-165-52-56-169-58-54-167-50-42-125-93(143)35-34-84(127-94(144)28-19-29-103(155)171-140-97(147)36-37-98(140)148)110(158)126-43-51-168-55-59-170-57-53-166-49-41-96(146)129-88(65-102(153)154)116(164)137-45-21-27-90(137)112(160)133-105(73(3)4)114(162)131-86(109(157)124-12)39-47-139(100(150)71-142)107(118(8,9)10)92-61-77(81-63-79(120)31-33-83(81)122)69-135(92)67-75-24-17-14-18-25-75/h13-18,22-25,30-33,60-63,68-69,72-73,84-90,104-107,141-142H,19-21,26-29,34-59,64-67,70-71H2,1-12H3,(H,123,156)(H,124,157)(H,125,143)(H,126,158)(H,127,144)(H,128,145)(H,129,146)(H,130,161)(H,131,162)(H,132,159)(H,133,160)(H,151,152)(H,153,154)/t84-,85-,86-,87-,88-,89-,90-,104-,105-,106-,107-/m0/s1
InChIKeyLYHPVVWBMAXNML-JOKSGXDQSA-N
MW2404.68 g/mol
LogP4.37
Rot. Bonds72

About (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid

(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid (PubChem CID 171621918) has the molecular formula C118H162F4N18O31 and a molecular weight of 2404.68 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
PubChem CID171621918
Molecular FormulaC118H162F4N18O31
Molecular Weight2404.68 g/mol
Exact Mass2403.16
IUPAC Name(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
SMILESCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NC)C(C)C)C(C)C
InChIInChI=1S/C118H162F4N18O31/c1-72(2)104(113(161)130-85(108(156)123-11)38-46-138(99(149)70-141)106(117(5,6)7)91-60-76(80-62-78(119)30-32-82(80)121)68-134(91)66-74-22-15-13-16-23-74)132-111(159)89-26-20-44-136(89)115(163)87(64-101(151)152)128-95(145)40-48-165-52-56-169-58-54-167-50-42-125-93(143)35-34-84(127-94(144)28-19-29-103(155)171-140-97(147)36-37-98(140)148)110(158)126-43-51-168-55-59-170-57-53-166-49-41-96(146)129-88(65-102(153)154)116(164)137-45-21-27-90(137)112(160)133-105(73(3)4)114(162)131-86(109(157)124-12)39-47-139(100(150)71-142)107(118(8,9)10)92-61-77(81-63-79(120)31-33-83(81)122)69-135(92)67-75-24-17-14-18-25-75/h13-18,22-25,30-33,60-63,68-69,72-73,84-90,104-107,141-142H,19-21,26-29,34-59,64-67,70-71H2,1-12H3,(H,123,156)(H,124,157)(H,125,143)(H,126,158)(H,127,144)(H,128,145)(H,129,146)(H,130,161)(H,131,162)(H,132,159)(H,133,160)(H,151,152)(H,153,154)/t84-,85-,86-,87-,88-,89-,90-,104-,105-,106-,107-/m0/s1
InChIKeyLYHPVVWBMAXNML-JOKSGXDQSA-N
XLogP4.37
TPSA645.32 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds72
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.68
LogP ≤ 54.37
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid (CID 171621918) is (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid is CNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NC)C(C)C)C(C)C.
What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
The InChIKey is LYHPVVWBMAXNML-JOKSGXDQSA-N. The full InChI is InChI=1S/C118H162F4N18O31/c1-72(2)104(113(161)130-85(108(156)123-11)38-46-138(99(149)70-141)106(117(5,6)7)91-60-76(80-62-78(119)30-32-82(80)121)68-134(91)66-74-22-15-13-16-23-74)132-111(159)89-26-20-44-136(89)115(163)87(64-101(151)152)128-95(145)40-48-165-52-56-169-58-54-167-50-42-125-93(143)35-34-84(127-94(144)28-19-29-103(155)171-140-97(147)36-37-98(140)148)110(158)126-43-51-168-55-59-170-57-53-166-49-41-96(146)129-88(65-102(153)154)116(164)137-45-21-27-90(137)112(160)133-105(73(3)4)114(162)131-86(109(157)124-12)39-47-139(100(150)71-142)107(118(8,9)10)92-61-77(81-63-79(120)31-33-83(81)122)69-135(92)67-75-24-17-14-18-25-75/h13-18,22-25,30-33,60-63,68-69,72-73,84-90,104-107,141-142H,19-21,26-29,34-59,64-67,70-71H2,1-12H3,(H,123,156)(H,124,157)(H,125,143)(H,126,158)(H,127,144)(H,128,145)(H,129,146)(H,130,161)(H,131,162)(H,132,159)(H,133,160)(H,151,152)(H,153,154)/t84-,85-,86-,87-,88-,89-,90-,104-,105-,106-,107-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid has a molecular weight of 2404.68 g/mol, XLogP of 4.37, 72 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 171621918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).