5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C77H120N34O18S — CID 25130101

About 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 25130101) has the molecular formula C77H120N34O18S and a molecular weight of 1842.09 g/mol. Its IUPAC name is 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 25130101
• Molecular Formula: C77H120N34O18S
• Molecular Weight: 1842.09 g/mol
• Exact Mass: 1840.92
• IUPAC Name: 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCNC(=O)[C@@H](CC(N)=O)NC(=O)CCC(=O)OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
• InChI: InChI=1S/C77H120N34O18S/c78-56(114)38-53(105-58(116)23-24-59(117)128-34-33-102-77(130)103-39-17-20-42(45(35-39)69(126)127)60-43-21-18-40(112)36-54(43)129-55-37-41(113)19-22-44(55)60)62(119)94-25-8-16-57(115)104-47(10-2-27-96-71(82)83)63(120)107-49(12-4-29-98-73(86)87)65(122)109-51(14-6-31-100-75(90)91)67(124)111-52(15-7-32-101-76(92)93)68(125)110-50(13-5-30-99-74(88)89)66(123)108-48(11-3-28-97-72(84)85)64(121)106-46(61(79)118)9-1-26-95-70(80)81/h17-22,35-37,46-53,112H,1-16,23-34,38H2,(H2,78,114)(H2,79,118)(H,94,119)(H,104,115)(H,105,116)(H,106,121)(H,107,120)(H,108,123)(H,109,122)(H,110,125)(H,111,124)(H,126,127)(H4,80,81,95)(H4,82,83,96)(H4,84,85,97)(H4,86,87,98)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H2,102,103,130)/t46-,47-,48-,49-,50-,51-,52-,53-/m1/s1
• InChIKey: NUSLWBQKVVYQPG-ANMYAQNASA-N
• XLogP: -7.44
• TPSA: 919.48 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 25
• Rotatable Bonds: 59
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.09
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	25

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 25130101) is 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCNC(=O)[C@@H](CC(N)=O)NC(=O)CCC(=O)OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O.

What is the InChIKey of 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NUSLWBQKVVYQPG-ANMYAQNASA-N. The full InChI is InChI=1S/C77H120N34O18S/c78-56(114)38-53(105-58(116)23-24-59(117)128-34-33-102-77(130)103-39-17-20-42(45(35-39)69(126)127)60-43-21-18-40(112)36-54(43)129-55-37-41(113)19-22-44(55)60)62(119)94-25-8-16-57(115)104-47(10-2-27-96-71(82)83)63(120)107-49(12-4-29-98-73(86)87)65(122)109-51(14-6-31-100-75(90)91)67(124)111-52(15-7-32-101-76(92)93)68(125)110-50(13-5-30-99-74(88)89)66(123)108-48(11-3-28-97-72(84)85)64(121)106-46(61(79)118)9-1-26-95-70(80)81/h17-22,35-37,46-53,112H,1-16,23-34,38H2,(H2,78,114)(H2,79,118)(H,94,119)(H,104,115)(H,105,116)(H,106,121)(H,107,120)(H,108,123)(H,109,122)(H,110,125)(H,111,124)(H,126,127)(H4,80,81,95)(H4,82,83,96)(H4,84,85,97)(H4,86,87,98)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H2,102,103,130)/t46-,47-,48-,49-,50-,51-,52-,53-/m1/s1.

What are the key properties of 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1842.09 g/mol, XLogP of -7.44, 59 rotatable bonds, 36 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[(2R)-4-amino-1-[[4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 25130101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).