2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C76H119N21O21 — CID 146158823

About 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 146158823) has the molecular formula C76H119N21O21 and a molecular weight of 1662.91 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 146158823
• Molecular Formula: C76H119N21O21
• Molecular Weight: 1662.91 g/mol
• Exact Mass: 1661.89
• IUPAC Name: 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C76H119N21O21/c1-7-41(6)61(72(115)94-55(74(117)118)34-40(4)5)96-69(112)53(36-43-19-23-45(100)24-20-43)93-71(114)57-16-12-32-97(57)73(116)50(15-11-31-84-76(81)82)89-62(105)47(14-10-30-83-75(79)80)87-70(113)56(38-98)95-63(106)46(13-8-9-29-77)86-68(111)54(37-58(78)101)92-65(108)49(26-28-60(103)104)88-67(110)52(35-42-17-21-44(99)22-18-42)91-66(109)51(33-39(2)3)90-64(107)48-25-27-59(102)85-48/h17-24,39-41,46-57,61,98-100H,7-16,25-38,77H2,1-6H3,(H2,78,101)(H,85,102)(H,86,111)(H,87,113)(H,88,110)(H,89,105)(H,90,107)(H,91,109)(H,92,108)(H,93,114)(H,94,115)(H,95,106)(H,96,112)(H,103,104)(H,117,118)(H4,79,80,83)(H4,81,82,84)
• InChIKey: ZBPLQJQLWYPGOF-UHFFFAOYSA-N
• XLogP: -5.32
• TPSA: 702.71 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 22
• Rotatable Bonds: 52
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.91
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	22

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-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 146158823) is 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ZBPLQJQLWYPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H119N21O21/c1-7-41(6)61(72(115)94-55(74(117)118)34-40(4)5)96-69(112)53(36-43-19-23-45(100)24-20-43)93-71(114)57-16-12-32-97(57)73(116)50(15-11-31-84-76(81)82)89-62(105)47(14-10-30-83-75(79)80)87-70(113)56(38-98)95-63(106)46(13-8-9-29-77)86-68(111)54(37-58(78)101)92-65(108)49(26-28-60(103)104)88-67(110)52(35-42-17-21-44(99)22-18-42)91-66(109)51(33-39(2)3)90-64(107)48-25-27-59(102)85-48/h17-24,39-41,46-57,61,98-100H,7-16,25-38,77H2,1-6H3,(H2,78,101)(H,85,102)(H,86,111)(H,87,113)(H,88,110)(H,89,105)(H,90,107)(H,91,109)(H,92,108)(H,93,114)(H,94,115)(H,95,106)(H,96,112)(H,103,104)(H,117,118)(H4,79,80,83)(H4,81,82,84).

What are the key properties of 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1662.91 g/mol, XLogP of -5.32, 52 rotatable bonds, 23 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[1-[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 146158823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).