3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid

C72H96N20O15S — CID 156963392

About 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid

3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid (PubChem CID 156963392) has the molecular formula C72H96N20O15S and a molecular weight of 1513.75 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid
• PubChem CID: 156963392
• Molecular Formula: C72H96N20O15S
• Molecular Weight: 1513.75 g/mol
• Exact Mass: 1512.71
• IUPAC Name: 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid
• SMILES: [H]/N=C(\N)NCCCC(/N=C(\O)C(CC(=O)O)/N=C(\O)C(Cc1c[nH]c2ccccc12)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C(\O)C(Cc1ccccc1)/N=C(\O)C(Cc1cnc[nH]1)/N=C(\O)C/N=C(\O)C(CCSC)/N=C(\O)C(/N=C(\O)C(N)Cc1ccc(O)cc1)C(C)C)/C(O)=N/C(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C72H96N20O15S/c1-40(2)60(92-61(97)48(73)30-43-22-24-46(93)25-23-43)69(105)87-52(26-29-108-3)62(98)82-38-58(94)84-55(34-45-37-78-39-83-45)67(103)88-53(31-41-14-6-4-7-15-41)65(101)85-50(20-12-27-79-71(74)75)63(99)89-54(33-44-36-81-49-19-11-10-18-47(44)49)66(102)90-56(35-59(95)96)68(104)86-51(21-13-28-80-72(76)77)64(100)91-57(70(106)107)32-42-16-8-5-9-17-42/h4-11,14-19,22-25,36-37,39-40,48,50-57,60,81,93H,12-13,20-21,26-35,38,73H2,1-3H3,(H,78,83)(H,82,98)(H,84,94)(H,85,101)(H,86,104)(H,87,105)(H,88,103)(H,89,99)(H,90,102)(H,91,100)(H,92,97)(H,95,96)(H,106,107)(H4,74,75,79)(H4,76,77,80)
• InChIKey: PMODGWNQRKOJGU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 615.02 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.75
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	18

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 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid (CID 156963392) is 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid is [H]/N=C(\N)NCCCC(/N=C(\O)C(CC(=O)O)/N=C(\O)C(Cc1c[nH]c2ccccc12)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C(\O)C(Cc1ccccc1)/N=C(\O)C(Cc1cnc[nH]1)/N=C(\O)C/N=C(\O)C(CCSC)/N=C(\O)C(/N=C(\O)C(N)Cc1ccc(O)cc1)C(C)C)/C(O)=N/C(Cc1ccccc1)C(=O)O.

What is the InChIKey of 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid?

The InChIKey is PMODGWNQRKOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H96N20O15S/c1-40(2)60(92-61(97)48(73)30-43-22-24-46(93)25-23-43)69(105)87-52(26-29-108-3)62(98)82-38-58(94)84-55(34-45-37-78-39-83-45)67(103)88-53(31-41-14-6-4-7-15-41)65(101)85-50(20-12-27-79-71(74)75)63(99)89-54(33-44-36-81-49-19-11-10-18-47(44)49)66(102)90-56(35-59(95)96)68(104)86-51(21-13-28-80-72(76)77)64(100)91-57(70(106)107)32-42-16-8-5-9-17-42/h4-11,14-19,22-25,36-37,39-40,48,50-57,60,81,93H,12-13,20-21,26-35,38,73H2,1-3H3,(H,78,83)(H,82,98)(H,84,94)(H,85,101)(H,86,104)(H,87,105)(H,88,103)(H,89,99)(H,90,102)(H,91,100)(H,92,97)(H,95,96)(H,106,107)(H4,74,75,79)(H4,76,77,80).

What are the key properties of 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid?

3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid has a molecular weight of 1513.75 g/mol, XLogP of 6.81, 45 rotatable bonds, 22 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid is sourced from PubChem (CID 156963392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).