4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C59H97N19O20 — CID 123977990

About 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 123977990) has the molecular formula C59H97N19O20 and a molecular weight of 1392.54 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 123977990
• Molecular Formula: C59H97N19O20
• Molecular Weight: 1392.54 g/mol
• Exact Mass: 1391.72
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)CNC(=O)C(N)CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C59H97N19O20/c1-6-11-36(72-45(85)24-66-51(91)35(60)20-31(2)3)52(92)68-26-47(87)74-38(15-17-42(61)82)53(93)69-25-46(86)73-37(14-10-19-64-59(62)63)56(96)77-41(30-81)57(97)78-50(32(4)5)58(98)76-39(16-18-49(89)90)54(94)70-27-48(88)75-40(29-80)55(95)67-22-43(83)65-23-44(84)71-34(28-79)21-33-12-8-7-9-13-33/h7-9,12-13,31-32,34-41,50,79-81H,6,10-11,14-30,60H2,1-5H3,(H2,61,82)(H,65,83)(H,66,91)(H,67,95)(H,68,92)(H,69,93)(H,70,94)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,98)(H,77,96)(H,78,97)(H,89,90)(H4,62,63,64)
• InChIKey: PKCMIJUVPJDVAS-UHFFFAOYSA-N
• XLogP: -10.20
• TPSA: 638.90 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 48
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.54
LogP ≤ 5	-10.20
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

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 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 123977990) is 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CCCC(NC(=O)CNC(=O)C(N)CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)Cc1ccccc1)C(C)C.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is PKCMIJUVPJDVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H97N19O20/c1-6-11-36(72-45(85)24-66-51(91)35(60)20-31(2)3)52(92)68-26-47(87)74-38(15-17-42(61)82)53(93)69-25-46(86)73-37(14-10-19-64-59(62)63)56(96)77-41(30-81)57(97)78-50(32(4)5)58(98)76-39(16-18-49(89)90)54(94)70-27-48(88)75-40(29-80)55(95)67-22-43(83)65-23-44(84)71-34(28-79)21-33-12-8-7-9-13-33/h7-9,12-13,31-32,34-41,50,79-81H,6,10-11,14-30,60H2,1-5H3,(H2,61,82)(H,65,83)(H,66,91)(H,67,95)(H,68,92)(H,69,93)(H,70,94)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,98)(H,77,96)(H,78,97)(H,89,90)(H4,62,63,64).

What are the key properties of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1392.54 g/mol, XLogP of -10.20, 48 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[3-hydroxy-1-[[2-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123977990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).