4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 172640222) has the molecular formula C84H137N29O26 and a molecular weight of 1969.20 g/mol. Its IUPAC name is 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID	172640222
Molecular Formula	C84H137N29O26
Molecular Weight	1969.20 g/mol
Exact Mass	1968.03
IUPAC Name	4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(C)CC)C(C)O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C(N)=O)C(C)CC
InChI	InChI=1S/C84H137N29O26/c1-11-38(3)62(66(87)124)110-69(127)42(7)100-75(133)54(33-57(85)119)107-72(130)51(23-18-30-96-84(92)93)104-71(129)49(21-16-28-94-82(88)89)102-59(121)36-98-79(137)64(44(9)116)112-73(131)50(22-17-29-95-83(90)91)103-58(120)35-97-70(128)56(37-114)109-68(126)41(6)101-80(138)63(39(4)12-2)111-77(135)53(31-46-19-14-13-15-20-46)106-76(134)55(34-60(122)123)105-67(125)40(5)99-74(132)52(32-47-24-26-48(118)27-25-47)108-81(139)65(45(10)117)113-78(136)61(86)43(8)115/h13-15,19-20,24-27,38-45,49-56,61-65,114-118H,11-12,16-18,21-23,28-37,86H2,1-10H3,(H2,85,119)(H2,87,124)(H,97,128)(H,98,137)(H,99,132)(H,100,133)(H,101,138)(H,102,121)(H,103,120)(H,104,129)(H,105,125)(H,106,134)(H,107,130)(H,108,139)(H,109,126)(H,110,127)(H,111,135)(H,112,131)(H,113,136)(H,122,123)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96)
InChIKey	SIKPRCIHSIITEH-UHFFFAOYSA-N
XLogP	-13.08
TPSA	931.05 Å²
H-Bond Donors	35
H-Bond Acceptors	29
Rotatable Bonds	63
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.20
LogP ≤ 5	-13.08
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	29

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'}

Analyze 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 172640222) is 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(C)CC)C(C)O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C(N)=O)C(C)CC.

What is the InChIKey of 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is SIKPRCIHSIITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H137N29O26/c1-11-38(3)62(66(87)124)110-69(127)42(7)100-75(133)54(33-57(85)119)107-72(130)51(23-18-30-96-84(92)93)104-71(129)49(21-16-28-94-82(88)89)102-59(121)36-98-79(137)64(44(9)116)112-73(131)50(22-17-29-95-83(90)91)103-58(120)35-97-70(128)56(37-114)109-68(126)41(6)101-80(138)63(39(4)12-2)111-77(135)53(31-46-19-14-13-15-20-46)106-76(134)55(34-60(122)123)105-67(125)40(5)99-74(132)52(32-47-24-26-48(118)27-25-47)108-81(139)65(45(10)117)113-78(136)61(86)43(8)115/h13-15,19-20,24-27,38-45,49-56,61-65,114-118H,11-12,16-18,21-23,28-37,86H2,1-10H3,(H2,85,119)(H2,87,124)(H,97,128)(H,98,137)(H,99,132)(H,100,133)(H,101,138)(H,102,121)(H,103,120)(H,104,129)(H,105,125)(H,106,134)(H,107,130)(H,108,139)(H,109,126)(H,110,127)(H,111,135)(H,112,131)(H,113,136)(H,122,123)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96).

What are the key properties of 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 172640222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).