(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C120H151N15O22S2 — CID 170254681

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170254681) has the molecular formula C120H151N15O22S2 and a molecular weight of 2219.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170254681
• Molecular Formula: C120H151N15O22S2
• Molecular Weight: 2219.74 g/mol
• Exact Mass: 2218.06
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(C)=O)C(C)C)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C120H151N15O22S2/c1-71(2)60-90(128-109(147)94(64-99(138)139)130-107(145)92(62-77-66-121-87-56-40-38-54-85(77)87)127-104(142)74(7)124-112(150)96(132-110(148)95(125-76(9)136)65-101(141)157-118(16,17)18)69-158-119(79-42-26-20-27-43-79,80-44-28-21-29-45-80)81-46-30-22-31-47-81)105(143)123-68-98(137)126-89(58-59-100(140)156-117(13,14)15)106(144)129-91(61-72(3)4)111(149)134-102(73(5)6)114(152)131-93(63-78-67-122-88-57-41-39-55-86(78)88)108(146)133-97(113(151)135-103(115(153)154-19)75(8)155-116(10,11)12)70-159-120(82-48-32-23-33-49-82,83-50-34-24-35-51-83)84-52-36-25-37-53-84/h20-57,66-67,71-75,89-97,102-103,121-122H,58-65,68-70H2,1-19H3,(H,123,143)(H,124,150)(H,125,136)(H,126,137)(H,127,142)(H,128,147)(H,129,144)(H,130,145)(H,131,152)(H,132,148)(H,133,146)(H,134,149)(H,135,151)(H,138,139)/t74-,75+,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-/m0/s1
• InChIKey: PHJWGFMRLDWCGF-DDMRSESMSA-N
• XLogP: 11.31
• TPSA: 535.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 56
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.74
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 170254681) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(C)=O)C(C)C)[C@@H](C)OC(C)(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PHJWGFMRLDWCGF-DDMRSESMSA-N. The full InChI is InChI=1S/C120H151N15O22S2/c1-71(2)60-90(128-109(147)94(64-99(138)139)130-107(145)92(62-77-66-121-87-56-40-38-54-85(77)87)127-104(142)74(7)124-112(150)96(132-110(148)95(125-76(9)136)65-101(141)157-118(16,17)18)69-158-119(79-42-26-20-27-43-79,80-44-28-21-29-45-80)81-46-30-22-31-47-81)105(143)123-68-98(137)126-89(58-59-100(140)156-117(13,14)15)106(144)129-91(61-72(3)4)111(149)134-102(73(5)6)114(152)131-93(63-78-67-122-88-57-41-39-55-86(78)88)108(146)133-97(113(151)135-103(115(153)154-19)75(8)155-116(10,11)12)70-159-120(82-48-32-23-33-49-82,83-50-34-24-35-51-83)84-52-36-25-37-53-84/h20-57,66-67,71-75,89-97,102-103,121-122H,58-65,68-70H2,1-19H3,(H,123,143)(H,124,150)(H,125,136)(H,126,137)(H,127,142)(H,128,147)(H,129,144)(H,130,145)(H,131,152)(H,132,148)(H,133,146)(H,134,149)(H,135,151)(H,138,139)/t74-,75+,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2219.74 g/mol, XLogP of 11.31, 56 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2R)-1-[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170254681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).