(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate

C86H134N20O19 — CID 73348450

About (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate

(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate (PubChem CID 73348450) has the molecular formula C86H134N20O19 and a molecular weight of 1752.14 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate
• PubChem CID: 73348450
• Molecular Formula: C86H134N20O19
• Molecular Weight: 1752.14 g/mol
• Exact Mass: 1751.01
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[N+](C)(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C86H134N20O19/c1-13-51(8)71(103-81(121)65-30-23-41-105(65)85(125)70(50(6)7)102-82(122)66(106(10,11)12)46-54-26-18-15-19-27-54)83(123)101-64(44-53-24-16-14-17-25-53)80(120)104-72(52(9)107)84(124)100-63(45-55-31-33-56(108)34-32-55)74(114)93-47-68(110)94-59(36-38-69(111)112)76(116)99-62(43-49(4)5)79(119)97-60(35-37-67(88)109)77(117)96-58(29-22-40-92-86(90)91)75(115)98-61(42-48(2)3)78(118)95-57(73(89)113)28-20-21-39-87/h14-19,24-27,31-34,48-52,57-66,70-72,107H,13,20-23,28-30,35-47,87H2,1-12H3,(H21-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124)/t51-,52+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1
• InChIKey: DUQRILZXKXSRIY-RUBJUKRASA-N
• XLogP: -3.22
• TPSA: 624.20 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 55
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.14
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate (CID 73348450) is (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[N+](C)(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate?

The InChIKey is DUQRILZXKXSRIY-RUBJUKRASA-N. The full InChI is InChI=1S/C86H134N20O19/c1-13-51(8)71(103-81(121)65-30-23-41-105(65)85(125)70(50(6)7)102-82(122)66(106(10,11)12)46-54-26-18-15-19-27-54)83(123)101-64(44-53-24-16-14-17-25-53)80(120)104-72(52(9)107)84(124)100-63(45-55-31-33-56(108)34-32-55)74(114)93-47-68(110)94-59(36-38-69(111)112)76(116)99-62(43-49(4)5)79(119)97-60(35-37-67(88)109)77(117)96-58(29-22-40-92-86(90)91)75(115)98-61(42-48(2)3)78(118)95-57(73(89)113)28-20-21-39-87/h14-19,24-27,31-34,48-52,57-66,70-72,107H,13,20-23,28-30,35-47,87H2,1-12H3,(H21-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124)/t51-,52+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate?

(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate has a molecular weight of 1752.14 g/mol, XLogP of -3.22, 55 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(trimethylazaniumyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 73348450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).