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-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-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-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 146156689) has the molecular formula C80H130N28O24 and a molecular weight of 1868.09 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-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-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID	146156689
Molecular Formula	C80H130N28O24
Molecular Weight	1868.09 g/mol
Exact Mass	1866.98
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-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(N)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/C80H130N28O24/c1-10-37(3)60(63(83)118)106-66(121)41(7)96-72(127)52(32-55(81)113)103-69(124)49(22-17-29-92-80(88)89)100-68(123)47(20-15-27-90-78(84)85)98-57(115)35-94-76(131)62(43(9)111)108-70(125)48(21-16-28-91-79(86)87)99-56(114)34-93-67(122)54(36-109)105-65(120)40(6)97-77(132)61(38(4)11-2)107-74(129)51(30-44-18-13-12-14-19-44)102-73(128)53(33-58(116)117)101-64(119)39(5)95-71(126)50(104-75(130)59(82)42(8)110)31-45-23-25-46(112)26-24-45/h12-14,18-19,23-26,37-43,47-54,59-62,109-112H,10-11,15-17,20-22,27-36,82H2,1-9H3,(H2,81,113)(H2,83,118)(H,93,122)(H,94,131)(H,95,126)(H,96,127)(H,97,132)(H,98,115)(H,99,114)(H,100,123)(H,101,119)(H,102,128)(H,103,124)(H,104,130)(H,105,120)(H,106,121)(H,107,129)(H,108,125)(H,116,117)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)
InChIKey	VAKHFAFLRUNHLQ-UHFFFAOYSA-N
XLogP	-11.94
TPSA	881.72 Å²
H-Bond Donors	33
H-Bond Acceptors	27
Rotatable Bonds	60
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.09
LogP ≤ 5	-11.94
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	27

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-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-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-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 146156689) 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-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-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-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(N)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-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is VAKHFAFLRUNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H130N28O24/c1-10-37(3)60(63(83)118)106-66(121)41(7)96-72(127)52(32-55(81)113)103-69(124)49(22-17-29-92-80(88)89)100-68(123)47(20-15-27-90-78(84)85)98-57(115)35-94-76(131)62(43(9)111)108-70(125)48(21-16-28-91-79(86)87)99-56(114)34-93-67(122)54(36-109)105-65(120)40(6)97-77(132)61(38(4)11-2)107-74(129)51(30-44-18-13-12-14-19-44)102-73(128)53(33-58(116)117)101-64(119)39(5)95-71(126)50(104-75(130)59(82)42(8)110)31-45-23-25-46(112)26-24-45/h12-14,18-19,23-26,37-43,47-54,59-62,109-112H,10-11,15-17,20-22,27-36,82H2,1-9H3,(H2,81,113)(H2,83,118)(H,93,122)(H,94,131)(H,95,126)(H,96,127)(H,97,132)(H,98,115)(H,99,114)(H,100,123)(H,101,119)(H,102,128)(H,103,124)(H,104,130)(H,105,120)(H,106,121)(H,107,129)(H,108,125)(H,116,117)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92).

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-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-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146156689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).