2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C72H124N22O21 — CID 5102726

About 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 5102726) has the molecular formula C72H124N22O21 and a molecular weight of 1633.92 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 5102726
• Molecular Formula: C72H124N22O21
• Molecular Weight: 1633.92 g/mol
• Exact Mass: 1632.93
• IUPAC Name: 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(C)C)C(=O)O
• InChI: InChI=1S/C72H124N22O21/c1-8-39(6)56(70(114)115)92-62(106)45(18-10-12-28-74)85-63(107)48(32-37(2)3)88-66(110)52-20-15-31-94(52)69(113)47(25-26-54(100)101)87-64(108)49(33-41-21-23-42(98)24-22-41)89-67(111)55(38(4)5)91-65(109)51(36-96)83-53(99)34-82-59(103)50(35-95)90-61(105)46(19-14-30-81-72(78)79)84-60(104)44(17-9-11-27-73)86-68(112)57(40(7)97)93-58(102)43(75)16-13-29-80-71(76)77/h21-24,37-40,43-52,55-57,95-98H,8-20,25-36,73-75H2,1-7H3,(H,82,103)(H,83,99)(H,84,104)(H,85,107)(H,86,112)(H,87,108)(H,88,110)(H,89,111)(H,90,105)(H,91,109)(H,92,106)(H,93,102)(H,100,101)(H,114,115)(H4,76,77,80)(H4,78,79,81)
• InChIKey: COABRICCWCYCPI-UHFFFAOYSA-N
• XLogP: -7.87
• TPSA: 731.89 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.92
LogP ≤ 5	-7.87
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	24

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 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 5102726) is 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(C)C)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is COABRICCWCYCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H124N22O21/c1-8-39(6)56(70(114)115)92-62(106)45(18-10-12-28-74)85-63(107)48(32-37(2)3)88-66(110)52-20-15-31-94(52)69(113)47(25-26-54(100)101)87-64(108)49(33-41-21-23-42(98)24-22-41)89-67(111)55(38(4)5)91-65(109)51(36-96)83-53(99)34-82-59(103)50(35-95)90-61(105)46(19-14-30-81-72(78)79)84-60(104)44(17-9-11-27-73)86-68(112)57(40(7)97)93-58(102)43(75)16-13-29-80-71(76)77/h21-24,37-40,43-52,55-57,95-98H,8-20,25-36,73-75H2,1-7H3,(H,82,103)(H,83,99)(H,84,104)(H,85,107)(H,86,112)(H,87,108)(H,88,110)(H,89,111)(H,90,105)(H,91,109)(H,92,106)(H,93,102)(H,100,101)(H,114,115)(H4,76,77,80)(H4,78,79,81).

What are the key properties of 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1633.92 g/mol, XLogP of -7.87, 55 rotatable bonds, 25 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 5102726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).