(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide

C81H108ClN19O17S2 — CID 50991618

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide (PubChem CID 50991618) has the molecular formula C81H108ClN19O17S2 and a molecular weight of 1719.46 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 50991618
• Molecular Formula: C81H108ClN19O17S2
• Molecular Weight: 1719.46 g/mol
• Exact Mass: 1717.73
• IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](Cc1ccc(CN(CS(N)(=O)=O)CS(N)(=O)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C81H108ClN19O17S2/c1-49(2)37-62(71(104)91-61(15-9-31-89-80(84)85)79(112)101-32-10-16-69(101)78(111)90-50(3)70(83)103)92-72(105)64(40-52-17-21-55(22-18-52)44-99-33-35-118-36-34-99)94-74(107)66(41-53-19-23-56(24-20-53)45-100(47-119(87,114)115)48-120(88,116)117)96-77(110)68(46-102)97-75(108)63(39-51-11-5-4-6-12-51)93-73(106)65(42-54-26-29-60(82)30-27-54)95-76(109)67(98-81(86)113)43-57-25-28-58-13-7-8-14-59(58)38-57/h4-8,11-14,17-30,38,49-50,61-69,102H,9-10,15-16,31-37,39-48H2,1-3H3,(H2,83,103)(H,90,111)(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,109)(H,96,110)(H,97,108)(H4,84,85,89)(H3,86,98,113)(H2,87,114,115)(H2,88,116,117)/t50-,61+,62+,63-,64-,65-,66+,67-,68+,69+/m1/s1
• InChIKey: NZNIDBITSMIEER-IOOQXIEXSA-N
• XLogP: -1.15
• TPSA: 569.48 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.46
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide (CID 50991618) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](Cc1ccc(CN(CS(N)(=O)=O)CS(N)(=O)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NZNIDBITSMIEER-IOOQXIEXSA-N. The full InChI is InChI=1S/C81H108ClN19O17S2/c1-49(2)37-62(71(104)91-61(15-9-31-89-80(84)85)79(112)101-32-10-16-69(101)78(111)90-50(3)70(83)103)92-72(105)64(40-52-17-21-55(22-18-52)44-99-33-35-118-36-34-99)94-74(107)66(41-53-19-23-56(24-20-53)45-100(47-119(87,114)115)48-120(88,116)117)96-77(110)68(46-102)97-75(108)63(39-51-11-5-4-6-12-51)93-73(106)65(42-54-26-29-60(82)30-27-54)95-76(109)67(98-81(86)113)43-57-25-28-58-13-7-8-14-59(58)38-57/h4-8,11-14,17-30,38,49-50,61-69,102H,9-10,15-16,31-37,39-48H2,1-3H3,(H2,83,103)(H,90,111)(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,109)(H,96,110)(H,97,108)(H4,84,85,89)(H3,86,98,113)(H2,87,114,115)(H2,88,116,117)/t50-,61+,62+,63-,64-,65-,66+,67-,68+,69+/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1719.46 g/mol, XLogP of -1.15, 44 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-[4-[[bis(sulfamoylmethyl)amino]methyl]phenyl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50991618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).