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

C80H102ClN17O14 — CID 50991603

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

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 50991603) has the molecular formula C80H102ClN17O14 and a molecular weight of 1561.25 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 50991603
• Molecular Formula: C80H102ClN17O14
• Molecular Weight: 1561.25 g/mol
• Exact Mass: 1559.75
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]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(NC(N)=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(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C80H102ClN17O14/c1-47(2)38-61(70(102)90-60(16-10-32-86-79(83)84)78(110)98-33-11-17-68(98)77(109)87-48(3)69(82)101)91-72(104)64(41-51-18-20-54(21-19-51)45-97-34-36-112-37-35-97)94-74(106)66(43-53-25-30-59(31-26-53)89-80(85)111)95-76(108)67(46-99)96-75(107)63(40-50-12-6-5-7-13-50)93-73(105)65(42-52-23-28-58(81)29-24-52)92-71(103)62(88-49(4)100)44-55-22-27-56-14-8-9-15-57(56)39-55/h5-9,12-15,18-31,39,47-48,60-68,99H,10-11,16-17,32-38,40-46H2,1-4H3,(H2,82,101)(H,87,109)(H,88,100)(H,90,102)(H,91,104)(H,92,103)(H,93,105)(H,94,106)(H,95,108)(H,96,107)(H4,83,84,86)(H3,85,89,111)/t48-,60+,61+,62-,63-,64-,65-,66+,67+,68+/m1/s1
• InChIKey: RABJUFHYOFFMQB-PTJNHUASSA-N
• XLogP: 1.51
• TPSA: 475.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.25
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 50991603) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]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(NC(N)=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(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

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

The InChIKey is RABJUFHYOFFMQB-PTJNHUASSA-N. The full InChI is InChI=1S/C80H102ClN17O14/c1-47(2)38-61(70(102)90-60(16-10-32-86-79(83)84)78(110)98-33-11-17-68(98)77(109)87-48(3)69(82)101)91-72(104)64(41-51-18-20-54(21-19-51)45-97-34-36-112-37-35-97)94-74(106)66(43-53-25-30-59(31-26-53)89-80(85)111)95-76(108)67(46-99)96-75(107)63(40-50-12-6-5-7-13-50)93-73(105)65(42-52-23-28-58(81)29-24-52)92-71(103)62(88-49(4)100)44-55-22-27-56-14-8-9-15-57(56)39-55/h5-9,12-15,18-31,39,47-48,60-68,99H,10-11,16-17,32-38,40-46H2,1-4H3,(H2,82,101)(H,87,109)(H,88,100)(H,90,102)(H,91,104)(H,92,103)(H,93,105)(H,94,106)(H,95,108)(H,96,107)(H4,83,84,86)(H3,85,89,111)/t48-,60+,61+,62-,63-,64-,65-,66+,67+,68+/m1/s1.

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

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1561.25 g/mol, XLogP of 1.51, 39 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50991603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).