1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C78H130N24O22 — CID 155886866

About 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 155886866) has the molecular formula C78H130N24O22 and a molecular weight of 1756.04 g/mol. Its IUPAC name is 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155886866
• Molecular Formula: C78H130N24O22
• Molecular Weight: 1756.04 g/mol
• Exact Mass: 1754.98
• IUPAC Name: 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C78H130N24O22/c1-39(2)34-44(79)62(109)91-48(24-26-60(106)107)66(113)96-51(37-59(81)105)73(120)99-30-12-20-55(99)70(117)97-52(38-103)74(121)100-31-13-19-54(100)69(116)93-47(23-25-58(80)104)63(110)89-43(8)71(118)98-29-11-18-53(98)68(115)88-42(7)61(108)90-45(16-9-27-86-77(82)83)64(111)92-46(17-10-28-87-78(84)85)65(112)94-49(35-40(3)4)67(114)95-50(36-41(5)6)72(119)101-32-14-21-56(101)75(122)102-33-15-22-57(102)76(123)124/h39-57,103H,9-38,79H2,1-8H3,(H2,80,104)(H2,81,105)(H,88,115)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,116)(H,94,112)(H,95,114)(H,96,113)(H,97,117)(H,106,107)(H,123,124)(H4,82,83,86)(H4,84,85,87)
• InChIKey: UEWHHQZTIIRRRA-UHFFFAOYSA-N
• XLogP: -7.52
• TPSA: 728.38 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.04
LogP ≤ 5	-7.52
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

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 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 155886866) is 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UEWHHQZTIIRRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H130N24O22/c1-39(2)34-44(79)62(109)91-48(24-26-60(106)107)66(113)96-51(37-59(81)105)73(120)99-30-12-20-55(99)70(117)97-52(38-103)74(121)100-31-13-19-54(100)69(116)93-47(23-25-58(80)104)63(110)89-43(8)71(118)98-29-11-18-53(98)68(115)88-42(7)61(108)90-45(16-9-27-86-77(82)83)64(111)92-46(17-10-28-87-78(84)85)65(112)94-49(35-40(3)4)67(114)95-50(36-41(5)6)72(119)101-32-14-21-56(101)75(122)102-33-15-22-57(102)76(123)124/h39-57,103H,9-38,79H2,1-8H3,(H2,80,104)(H2,81,105)(H,88,115)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,116)(H,94,112)(H,95,114)(H,96,113)(H,97,117)(H,106,107)(H,123,124)(H4,82,83,86)(H4,84,85,87).

What are the key properties of 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1756.04 g/mol, XLogP of -7.52, 49 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155886866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).