1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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

C76H128N24O23 — CID 155886865

About 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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 155886865) has the molecular formula C76H128N24O23 and a molecular weight of 1746.00 g/mol. Its IUPAC name is 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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: 155886865
• Molecular Formula: C76H128N24O23
• Molecular Weight: 1746.00 g/mol
• Exact Mass: 1744.96
• IUPAC Name: 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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)NC(CO)C(=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/C76H128N24O23/c1-37(2)31-42(77)60(108)89-46(22-24-58(105)106)64(112)93-48(34-57(79)104)66(114)95-50(35-101)67(115)96-51(36-102)72(120)98-28-12-18-53(98)69(117)91-45(21-23-56(78)103)61(109)87-41(8)70(118)97-27-11-17-52(97)68(116)86-40(7)59(107)88-43(15-9-25-84-75(80)81)62(110)90-44(16-10-26-85-76(82)83)63(111)92-47(32-38(3)4)65(113)94-49(33-39(5)6)71(119)99-29-13-19-54(99)73(121)100-30-14-20-55(100)74(122)123/h37-55,101-102H,9-36,77H2,1-8H3,(H2,78,103)(H2,79,104)(H,86,116)(H,87,109)(H,88,107)(H,89,108)(H,90,110)(H,91,117)(H,92,111)(H,93,112)(H,94,113)(H,95,114)(H,96,115)(H,105,106)(H,122,123)(H4,80,81,84)(H4,82,83,85)
• InChIKey: IPOOBASOJFKEAK-UHFFFAOYSA-N
• XLogP: -9.03
• TPSA: 757.40 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.00
LogP ≤ 5	-9.03
H-Bond Donors ≤ 5	22
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 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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 155886865) is 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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)NC(CO)C(=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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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 IPOOBASOJFKEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H128N24O23/c1-37(2)31-42(77)60(108)89-46(22-24-58(105)106)64(112)93-48(34-57(79)104)66(114)95-50(35-101)67(115)96-51(36-102)72(120)98-28-12-18-53(98)69(117)91-45(21-23-56(78)103)61(109)87-41(8)70(118)97-27-11-17-52(97)68(116)86-40(7)59(107)88-43(15-9-25-84-75(80)81)62(110)90-44(16-10-26-85-76(82)83)63(111)92-47(32-38(3)4)65(113)94-49(33-39(5)6)71(119)99-29-13-19-54(99)73(121)100-30-14-20-55(100)74(122)123/h37-55,101-102H,9-36,77H2,1-8H3,(H2,78,103)(H2,79,104)(H,86,116)(H,87,109)(H,88,107)(H,89,108)(H,90,110)(H,91,117)(H,92,111)(H,93,112)(H,94,113)(H,95,114)(H,96,115)(H,105,106)(H,122,123)(H4,80,81,84)(H4,82,83,85).

What are the key properties of 1-[1-[2-[[2-[[2-[[2-[2-[[1-[2-[[5-amino-2-[[1-[2-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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 1746.00 g/mol, XLogP of -9.03, 51 rotatable bonds, 22 hydrogen bond donors, and 24 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-[[2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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 155886865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).