(2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid

C153H186N20O23S2 — CID 174220485

About (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 174220485) has the molecular formula C153H186N20O23S2 and a molecular weight of 2737.42 g/mol. Its IUPAC name is (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 174220485
• Molecular Formula: C153H186N20O23S2
• Molecular Weight: 2737.42 g/mol
• Exact Mass: 2735.34
• IUPAC Name: (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)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(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)[C@H](C)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C153H186N20O23S2/c1-94(2)79-118(133(178)158-90-127(174)161-116(76-77-128(175)194-148(12,13)14)134(179)164-119(80-95(3)4)140(185)170-130(96(5)6)143(188)167-121(82-100-87-156-115-74-51-49-72-113(100)115)137(182)169-125(142(187)171-131(98(8)193-147(9,10)11)144(189)172-78-52-75-126(172)145(190)191)92-198-153(107-65-42-27-43-66-107,108-67-44-28-45-68-108)109-69-46-29-47-70-109)163-138(183)122(84-111-89-154-93-173(111)151(101-53-30-21-31-54-101,102-55-32-22-33-56-102)103-57-34-23-35-58-103)165-136(181)120(81-99-86-155-114-73-50-48-71-112(99)114)162-132(177)97(7)159-141(186)124(91-197-152(104-59-36-24-37-60-104,105-61-38-25-39-62-105)106-63-40-26-41-64-106)168-139(184)123(85-129(176)195-149(15,16)17)166-135(180)117-83-110(88-157-117)160-146(192)196-150(18,19)20/h21-51,53-74,86-87,89,93-98,110,116-126,130-131,155-157H,52,75-85,88,90-92H2,1-20H3,(H,158,178)(H,159,186)(H,160,192)(H,161,174)(H,162,177)(H,163,183)(H,164,179)(H,165,181)(H,166,180)(H,167,188)(H,168,184)(H,169,182)(H,170,185)(H,171,187)(H,190,191)/t97-,98-,110-,116-,117-,118-,119+,120-,121+,122-,123-,124-,125+,126+,130+,131+/m0/s1
• InChIKey: AEKKVFJULRXEMG-UKPNFKLMSA-N
• XLogP: 16.25
• TPSA: 597.50 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 63
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2737.42
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

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 (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid (CID 174220485) is (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)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(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)[C@H](C)OC(C)(C)C)C(C)C.

What is the InChIKey of (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AEKKVFJULRXEMG-UKPNFKLMSA-N. The full InChI is InChI=1S/C153H186N20O23S2/c1-94(2)79-118(133(178)158-90-127(174)161-116(76-77-128(175)194-148(12,13)14)134(179)164-119(80-95(3)4)140(185)170-130(96(5)6)143(188)167-121(82-100-87-156-115-74-51-49-72-113(100)115)137(182)169-125(142(187)171-131(98(8)193-147(9,10)11)144(189)172-78-52-75-126(172)145(190)191)92-198-153(107-65-42-27-43-66-107,108-67-44-28-45-68-108)109-69-46-29-47-70-109)163-138(183)122(84-111-89-154-93-173(111)151(101-53-30-21-31-54-101,102-55-32-22-33-56-102)103-57-34-23-35-58-103)165-136(181)120(81-99-86-155-114-73-50-48-71-112(99)114)162-132(177)97(7)159-141(186)124(91-197-152(104-59-36-24-37-60-104,105-61-38-25-39-62-105)106-63-40-26-41-64-106)168-139(184)123(85-129(176)195-149(15,16)17)166-135(180)117-83-110(88-157-117)160-146(192)196-150(18,19)20/h21-51,53-74,86-87,89,93-98,110,116-126,130-131,155-157H,52,75-85,88,90-92H2,1-20H3,(H,158,178)(H,159,186)(H,160,192)(H,161,174)(H,162,177)(H,163,183)(H,164,179)(H,165,181)(H,166,180)(H,167,188)(H,168,184)(H,169,182)(H,170,185)(H,171,187)(H,190,191)/t97-,98-,110-,116-,117-,118-,119+,120-,121+,122-,123-,124-,125+,126+,130+,131+/m0/s1.

What are the key properties of (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2737.42 g/mol, XLogP of 16.25, 63 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R,3S)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(3-tritylimidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174220485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).