(3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C95H120F2N14O20S — CID 146239447

IUPAC(3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCC[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N1CC[C@H](O)C1)C(C)C)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)CSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIInChI=1S/C95H120F2N14O20S/c1-55(2)39-73(102-87(121)74(41-60-25-30-64(113)31-26-60)103-85(119)72(99-54-112)46-63-49-98-71-24-18-17-23-68(63)71)86(120)100-57(5)52-132-53-82(116)101-76(43-62-29-34-69(96)70(97)40-62)91(125)109(8)81(45-59-21-15-12-16-22-59)93(127)107(6)78(36-38-130-9)94(128)111-51-66(115)47-80(111)90(124)104-75(48-83(117)118)88(122)106-84(56(3)4)95(129)108(7)79(44-58-19-13-11-14-20-58)89(123)105-77(92(126)110-37-35-65(114)50-110)42-61-27-32-67(131-10)33-28-61/h11-34,40,49,54-57,65-66,72-81,84,98,113-115H,35-39,41-48,50-53H2,1-10H3,(H,99,112)(H,100,120)(H,101,116)(H,102,121)(H,103,119)(H,104,124)(H,105,123)(H,106,122)(H,117,118)/t57-,65+,66+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81?,84+/m1/s1
InChIKeyUONOLVTUUVIOSJ-BHRFIUGJSA-N
MW1848.15 g/mol
LogP3.43
Rot. Bonds48

About (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 146239447) has the molecular formula C95H120F2N14O20S and a molecular weight of 1848.15 g/mol. Its IUPAC name is (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID146239447
Molecular FormulaC95H120F2N14O20S
Molecular Weight1848.15 g/mol
Exact Mass1846.85
IUPAC Name(3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCC[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N1CC[C@H](O)C1)C(C)C)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)CSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIInChI=1S/C95H120F2N14O20S/c1-55(2)39-73(102-87(121)74(41-60-25-30-64(113)31-26-60)103-85(119)72(99-54-112)46-63-49-98-71-24-18-17-23-68(63)71)86(120)100-57(5)52-132-53-82(116)101-76(43-62-29-34-69(96)70(97)40-62)91(125)109(8)81(45-59-21-15-12-16-22-59)93(127)107(6)78(36-38-130-9)94(128)111-51-66(115)47-80(111)90(124)104-75(48-83(117)118)88(122)106-84(56(3)4)95(129)108(7)79(44-58-19-13-11-14-20-58)89(123)105-77(92(126)110-37-35-65(114)50-110)42-61-27-32-67(131-10)33-28-61/h11-34,40,49,54-57,65-66,72-81,84,98,113-115H,35-39,41-48,50-53H2,1-10H3,(H,99,112)(H,100,120)(H,101,116)(H,102,121)(H,103,119)(H,104,124)(H,105,123)(H,106,122)(H,117,118)/t57-,65+,66+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81?,84+/m1/s1
InChIKeyUONOLVTUUVIOSJ-BHRFIUGJSA-N
XLogP3.43
TPSA466.59 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.15
LogP ≤ 53.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 146239447) is (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is COCC[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N1CC[C@H](O)C1)C(C)C)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)CSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O.
What is the InChIKey of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UONOLVTUUVIOSJ-BHRFIUGJSA-N. The full InChI is InChI=1S/C95H120F2N14O20S/c1-55(2)39-73(102-87(121)74(41-60-25-30-64(113)31-26-60)103-85(119)72(99-54-112)46-63-49-98-71-24-18-17-23-68(63)71)86(120)100-57(5)52-132-53-82(116)101-76(43-62-29-34-69(96)70(97)40-62)91(125)109(8)81(45-59-21-15-12-16-22-59)93(127)107(6)78(36-38-130-9)94(128)111-51-66(115)47-80(111)90(124)104-75(48-83(117)118)88(122)106-84(56(3)4)95(129)108(7)79(44-58-19-13-11-14-20-58)89(123)105-77(92(126)110-37-35-65(114)50-110)42-61-27-32-67(131-10)33-28-61/h11-34,40,49,54-57,65-66,72-81,84,98,113-115H,35-39,41-48,50-53H2,1-10H3,(H,99,112)(H,100,120)(H,101,116)(H,102,121)(H,103,119)(H,104,124)(H,105,123)(H,106,122)(H,117,118)/t57-,65+,66+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81?,84+/m1/s1.
What are the key properties of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1848.15 g/mol, XLogP of 3.43, 48 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R,4S)-1-[(2S)-2-[[2-[[(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propyl]sulfanylacetyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146239447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).