4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C49H71N9O16 — CID 58590515

IUPAC4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)N(C)C(C)C(=O)NC(C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C49H71N9O16/c1-24(2)20-34(54-43(67)32(50)21-29-12-10-9-11-13-29)46(70)52-33(18-19-37(61)62)44(68)55-35(22-30-14-16-31(60)17-15-30)45(69)51-26(5)41(65)53-36(23-38(63)64)47(71)57-40(28(7)59)48(72)58(8)27(6)42(66)56-39(25(3)4)49(73)74/h9-17,24-28,32-36,39-40,59-60H,18-23,50H2,1-8H3,(H,51,69)(H,52,70)(H,53,65)(H,54,67)(H,55,68)(H,56,66)(H,57,71)(H,61,62)(H,63,64)(H,73,74)
InChIKeyMYOGIWUWDGZZDO-UHFFFAOYSA-N
MW1042.15 g/mol
LogP-1.73
Rot. Bonds30

About 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58590515) has the molecular formula C49H71N9O16 and a molecular weight of 1042.15 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID58590515
Molecular FormulaC49H71N9O16
Molecular Weight1042.15 g/mol
Exact Mass1041.50
IUPAC Name4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)N(C)C(C)C(=O)NC(C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C49H71N9O16/c1-24(2)20-34(54-43(67)32(50)21-29-12-10-9-11-13-29)46(70)52-33(18-19-37(61)62)44(68)55-35(22-30-14-16-31(60)17-15-30)45(69)51-26(5)41(65)53-36(23-38(63)64)47(71)57-40(28(7)59)48(72)58(8)27(6)42(66)56-39(25(3)4)49(73)74/h9-17,24-28,32-36,39-40,59-60H,18-23,50H2,1-8H3,(H,51,69)(H,52,70)(H,53,65)(H,54,67)(H,55,68)(H,56,66)(H,57,71)(H,61,62)(H,63,64)(H,73,74)
InChIKeyMYOGIWUWDGZZDO-UHFFFAOYSA-N
XLogP-1.73
TPSA402.39 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.15
LogP ≤ 5-1.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11988503
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 10213935
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11571169
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10129771
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 19954001
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18301647
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19950129
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418166
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19950231
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 169494122
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 10284827
4-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 14840432

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 58590515) is 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)N(C)C(C)C(=O)NC(C(=O)O)C(C)C)C(C)O.
What is the InChIKey of 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MYOGIWUWDGZZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H71N9O16/c1-24(2)20-34(54-43(67)32(50)21-29-12-10-9-11-13-29)46(70)52-33(18-19-37(61)62)44(68)55-35(22-30-14-16-31(60)17-15-30)45(69)51-26(5)41(65)53-36(23-38(63)64)47(71)57-40(28(7)59)48(72)58(8)27(6)42(66)56-39(25(3)4)49(73)74/h9-17,24-28,32-36,39-40,59-60H,18-23,50H2,1-8H3,(H,51,69)(H,52,70)(H,53,65)(H,54,67)(H,55,68)(H,56,66)(H,57,71)(H,61,62)(H,63,64)(H,73,74).
What are the key properties of 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1042.15 g/mol, XLogP of -1.73, 30 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58590515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).