(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C82H103ClN16O14 — CID 51041550

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 51041550) has the molecular formula C82H103ClN16O14 and a molecular weight of 1572.28 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 51041550
• Molecular Formula: C82H103ClN16O14
• Molecular Weight: 1572.28 g/mol
• Exact Mass: 1570.75
• IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)C(C)C)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/C82H103ClN16O14/c1-48(2)39-62(72(103)90-61(17-11-33-87-81(85)86)79(110)98-34-12-18-68(98)77(108)88-50(5)70(84)101)91-73(104)63(43-53-26-31-60(32-27-53)89-71(102)49(3)4)92-74(105)64(42-52-19-21-55(22-20-52)46-97-35-37-113-38-36-97)93-76(107)67(47-100)95-75(106)65(41-51-13-7-6-8-14-51)94-78(109)69(45-54-24-29-59(83)30-25-54)99-80(111)66(96-82(99)112)44-56-23-28-57-15-9-10-16-58(57)40-56/h6-10,13-16,19-32,40,48-50,61-69,100H,11-12,17-18,33-39,41-47H2,1-5H3,(H2,84,101)(H,88,108)(H,89,102)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H,94,109)(H,95,106)(H,96,112)(H4,85,86,87)/t50-,61+,62+,63-,64+,65-,66?,67+,68+,69?/m1/s1
• InChIKey: LXPQKFNAVFOIIW-CTDPBCBBSA-N
• XLogP: 2.91
• TPSA: 440.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.28
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 51041550) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)C(C)C)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)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LXPQKFNAVFOIIW-CTDPBCBBSA-N. The full InChI is InChI=1S/C82H103ClN16O14/c1-48(2)39-62(72(103)90-61(17-11-33-87-81(85)86)79(110)98-34-12-18-68(98)77(108)88-50(5)70(84)101)91-73(104)63(43-53-26-31-60(32-27-53)89-71(102)49(3)4)92-74(105)64(42-52-19-21-55(22-20-52)46-97-35-37-113-38-36-97)93-76(107)67(47-100)95-75(106)65(41-51-13-7-6-8-14-51)94-78(109)69(45-54-24-29-59(83)30-25-54)99-80(111)66(96-82(99)112)44-56-23-28-57-15-9-10-16-58(57)40-56/h6-10,13-16,19-32,40,48-50,61-69,100H,11-12,17-18,33-39,41-47H2,1-5H3,(H2,84,101)(H,88,108)(H,89,102)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H,94,109)(H,95,106)(H,96,112)(H4,85,86,87)/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)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1572.28 g/mol, XLogP of 2.91, 38 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-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-[4-(2-methylpropanoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51041550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).