(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide

C83H107ClN16O15 — CID 51041558

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide (PubChem CID 51041558) has the molecular formula C83H107ClN16O15 and a molecular weight of 1604.32 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 51041558
• Molecular Formula: C83H107ClN16O15
• Molecular Weight: 1604.32 g/mol
• Exact Mass: 1602.78
• IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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(CN(CCO)CCO)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/C83H107ClN16O15/c1-51(2)41-64(73(105)90-63(15-9-31-88-82(86)87)80(112)99-32-10-16-70(99)78(110)89-52(3)72(85)104)91-74(106)65(44-54-17-21-57(22-18-54)48-97(33-37-101)34-38-102)92-75(107)66(45-55-19-23-58(24-20-55)49-98-35-39-115-40-36-98)93-77(109)69(50-103)95-76(108)67(43-53-11-5-4-6-12-53)94-79(111)71(47-56-26-29-62(84)30-27-56)100-81(113)68(96-83(100)114)46-59-25-28-60-13-7-8-14-61(60)42-59/h4-8,11-14,17-30,42,51-52,63-71,101-103H,9-10,15-16,31-41,43-50H2,1-3H3,(H2,85,104)(H,89,110)(H,90,105)(H,91,106)(H,92,107)(H,93,109)(H,94,111)(H,95,108)(H,96,114)(H4,86,87,88)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1
• InChIKey: GMHMKSNPSRCIBJ-WOHURJCZSA-N
• XLogP: 1.11
• TPSA: 454.81 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.32
LogP ≤ 5	1.11
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 (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide (CID 51041558) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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(CN(CCO)CCO)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 (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GMHMKSNPSRCIBJ-WOHURJCZSA-N. The full InChI is InChI=1S/C83H107ClN16O15/c1-51(2)41-64(73(105)90-63(15-9-31-88-82(86)87)80(112)99-32-10-16-70(99)78(110)89-52(3)72(85)104)91-74(106)65(44-54-17-21-57(22-18-54)48-97(33-37-101)34-38-102)92-75(107)66(45-55-19-23-58(24-20-55)49-98-35-39-115-40-36-98)93-77(109)69(50-103)95-76(108)67(43-53-11-5-4-6-12-53)94-79(111)71(47-56-26-29-62(84)30-27-56)100-81(113)68(96-83(100)114)46-59-25-28-60-13-7-8-14-61(60)42-59/h4-8,11-14,17-30,42,51-52,63-71,101-103H,9-10,15-16,31-41,43-50H2,1-3H3,(H2,85,104)(H,89,110)(H,90,105)(H,91,106)(H,92,107)(H,93,109)(H,94,111)(H,95,108)(H,96,114)(H4,86,87,88)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1604.32 g/mol, XLogP of 1.11, 42 rotatable bonds, 15 hydrogen bond donors, and 18 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)-3-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-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]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51041558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).