3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C61H104N18O22 — CID 18458064

About 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18458064) has the molecular formula C61H104N18O22 and a molecular weight of 1441.61 g/mol. Its IUPAC name is 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18458064
• Molecular Formula: C61H104N18O22
• Molecular Weight: 1441.61 g/mol
• Exact Mass: 1440.76
• IUPAC Name: 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CO)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.CC(C)CC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C32H60N12O11.C29H44N6O11/c1-16(2)12-21(29(52)44-25(18(4)46)31(54)55)41-23(47)14-39-28(51)20(9-7-11-37-32(35)36)43-30(53)22(15-45)42-24(48)13-38-26(49)17(3)40-27(50)19(34)8-5-6-10-33;1-14(2)10-19(33-25(41)18(30)13-36)26(42)31-15(3)24(40)32-20(12-22(38)39)27(43)35-23(16(4)37)28(44)34-21(29(45)46)11-17-8-6-5-7-9-17/h16-22,25,45-46H,5-15,33-34H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,47)(H,42,48)(H,43,53)(H,44,52)(H,54,55)(H4,35,36,37);5-9,14-16,18-21,23,36-37H,10-13,30H2,1-4H3,(H,31,42)(H,32,40)(H,33,41)(H,34,44)(H,35,43)(H,38,39)(H,45,46)
• InChIKey: DSTURUDIJGZNJP-UHFFFAOYSA-N
• XLogP: -9.34
• TPSA: 684.48 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 23
• Rotatable Bonds: 46
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.61
LogP ≤ 5	-9.34
H-Bond Donors ≤ 5	24
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 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 18458064) is 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(NC(=O)C(N)CO)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.CC(C)CC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is DSTURUDIJGZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N12O11.C29H44N6O11/c1-16(2)12-21(29(52)44-25(18(4)46)31(54)55)41-23(47)14-39-28(51)20(9-7-11-37-32(35)36)43-30(53)22(15-45)42-24(48)13-38-26(49)17(3)40-27(50)19(34)8-5-6-10-33;1-14(2)10-19(33-25(41)18(30)13-36)26(42)31-15(3)24(40)32-20(12-22(38)39)27(43)35-23(16(4)37)28(44)34-21(29(45)46)11-17-8-6-5-7-9-17/h16-22,25,45-46H,5-15,33-34H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,47)(H,42,48)(H,43,53)(H,44,52)(H,54,55)(H4,35,36,37);5-9,14-16,18-21,23,36-37H,10-13,30H2,1-4H3,(H,31,42)(H,32,40)(H,33,41)(H,34,44)(H,35,43)(H,38,39)(H,45,46).

What are the key properties of 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1441.61 g/mol, XLogP of -9.34, 46 rotatable bonds, 24 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;2-[[2-[[2-[[2-[[2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18458064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).