4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

C50H68N12O15 — CID 22140581

IUPAC4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C50H68N12O15/c1-23(2)16-34(57-42(68)24(3)51)46(72)60-37(19-40(66)67)48(74)58-36(18-28-21-54-32-13-9-7-11-30(28)32)47(73)61-38(22-63)49(75)59-35(17-27-20-53-31-12-8-6-10-29(27)31)45(71)55-25(4)43(69)56-33(14-15-39(52)65)44(70)62-41(26(5)64)50(76)77/h6-13,20-21,23-26,33-38,41,53-54,63-64H,14-19,22,51H2,1-5H3,(H2,52,65)(H,55,71)(H,56,69)(H,57,68)(H,58,74)(H,59,75)(H,60,72)(H,61,73)(H,62,70)(H,66,67)(H,76,77)
InChIKeyHEXKHYPCDHTYLV-UHFFFAOYSA-N
MW1077.16 g/mol
LogP-3.08
Rot. Bonds30

About 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 22140581) has the molecular formula C50H68N12O15 and a molecular weight of 1077.16 g/mol. Its IUPAC name is 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID22140581
Molecular FormulaC50H68N12O15
Molecular Weight1077.16 g/mol
Exact Mass1076.49
IUPAC Name4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C50H68N12O15/c1-23(2)16-34(57-42(68)24(3)51)46(72)60-37(19-40(66)67)48(74)58-36(18-28-21-54-32-13-9-7-11-30(28)32)47(73)61-38(22-63)49(75)59-35(17-27-20-53-31-12-8-6-10-29(27)31)45(71)55-25(4)43(69)56-33(14-15-39(52)65)44(70)62-41(26(5)64)50(76)77/h6-13,20-21,23-26,33-38,41,53-54,63-64H,14-19,22,51H2,1-5H3,(H2,52,65)(H,55,71)(H,56,69)(H,57,68)(H,58,74)(H,59,75)(H,60,72)(H,61,73)(H,62,70)(H,66,67)(H,76,77)
InChIKeyHEXKHYPCDHTYLV-UHFFFAOYSA-N
XLogP-3.08
TPSA448.55 Ų
H-Bond Donors16
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.16
LogP ≤ 5-3.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1014

Analyze 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22140653
3-[[2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 162985807
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234923
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 90655004
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18239451
(3R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 138107501
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239066
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 25051159
[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]azanium
CID 78224867
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10148642
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19942168
(3S)-3-amino-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 52953047

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 22140581) is 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is HEXKHYPCDHTYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N12O15/c1-23(2)16-34(57-42(68)24(3)51)46(72)60-37(19-40(66)67)48(74)58-36(18-28-21-54-32-13-9-7-11-30(28)32)47(73)61-38(22-63)49(75)59-35(17-27-20-53-31-12-8-6-10-29(27)31)45(71)55-25(4)43(69)56-33(14-15-39(52)65)44(70)62-41(26(5)64)50(76)77/h6-13,20-21,23-26,33-38,41,53-54,63-64H,14-19,22,51H2,1-5H3,(H2,52,65)(H,55,71)(H,56,69)(H,57,68)(H,58,74)(H,59,75)(H,60,72)(H,61,73)(H,62,70)(H,66,67)(H,76,77).
What are the key properties of 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1077.16 g/mol, XLogP of -3.08, 30 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[1-[[1-[[1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22140581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).