3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid

C85H107ClN16O17 — CID 51041556

About 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid

3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid (PubChem CID 51041556) has the molecular formula C85H107ClN16O17 and a molecular weight of 1660.34 g/mol. Its IUPAC name is 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid
• PubChem CID: 51041556
• Molecular Formula: C85H107ClN16O17
• Molecular Weight: 1660.34 g/mol
• Exact Mass: 1658.77
• IUPAC Name: 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CN(CCC(=O)O)CCC(=O)O)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C85H107ClN16O17/c1-51(2)41-64(75(109)92-63(15-9-33-90-84(88)89)82(116)101-34-10-16-70(101)80(114)91-52(3)74(87)108)93-76(110)65(44-54-17-21-57(22-18-54)48-99(35-31-72(104)105)36-32-73(106)107)94-77(111)66(45-55-19-23-58(24-20-55)49-100-37-39-119-40-38-100)95-79(113)69(50-103)97-78(112)67(43-53-11-5-4-6-12-53)96-81(115)71(47-56-26-29-62(86)30-27-56)102-83(117)68(98-85(102)118)46-59-25-28-60-13-7-8-14-61(60)42-59/h4-8,11-14,17-30,42,51-52,63-71,103H,9-10,15-16,31-41,43-50H2,1-3H3,(H2,87,108)(H,91,114)(H,92,109)(H,93,110)(H,94,111)(H,95,113)(H,96,115)(H,97,112)(H,98,118)(H,104,105)(H,106,107)(H4,88,89,90)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1
• InChIKey: LHZORIIIRRBNQL-WOHURJCZSA-N
• XLogP: 2.07
• TPSA: 488.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.34
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid?

The IUPAC name of 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid (CID 51041556) is 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CN(CCC(=O)O)CCC(=O)O)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid?

The InChIKey is LHZORIIIRRBNQL-WOHURJCZSA-N. The full InChI is InChI=1S/C85H107ClN16O17/c1-51(2)41-64(75(109)92-63(15-9-33-90-84(88)89)82(116)101-34-10-16-70(101)80(114)91-52(3)74(87)108)93-76(110)65(44-54-17-21-57(22-18-54)48-99(35-31-72(104)105)36-32-73(106)107)94-77(111)66(45-55-19-23-58(24-20-55)49-100-37-39-119-40-38-100)95-79(113)69(50-103)97-78(112)67(43-53-11-5-4-6-12-53)96-81(115)71(47-56-26-29-62(86)30-27-56)102-83(117)68(98-85(102)118)46-59-25-28-60-13-7-8-14-61(60)42-59/h4-8,11-14,17-30,42,51-52,63-71,103H,9-10,15-16,31-41,43-50H2,1-3H3,(H2,87,108)(H,91,114)(H,92,109)(H,93,110)(H,94,111)(H,95,113)(H,96,115)(H,97,112)(H,98,118)(H,104,105)(H,106,107)(H4,88,89,90)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1.

What are the key properties of 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid?

3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid has a molecular weight of 1660.34 g/mol, XLogP of 2.07, 44 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]methyl-(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 51041556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).