4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

C23H31N5O7S — CID 18491546

IUPAC4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O
InChIInChI=1S/C23H31N5O7S/c1-36-9-8-17(23(34)35)28-21(32)16(6-7-20(30)31)27-22(33)18(26-19(29)11-24)10-13-12-25-15-5-3-2-4-14(13)15/h2-5,12,16-18,25H,6-11,24H2,1H3,(H,26,29)(H,27,33)(H,28,32)(H,30,31)(H,34,35)
InChIKeyDPXFMSLOEFSXCN-UHFFFAOYSA-N
MW521.60 g/mol
LogP-0.17
Rot. Bonds15

About 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18491546) has the molecular formula C23H31N5O7S and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
PubChem CID18491546
Molecular FormulaC23H31N5O7S
Molecular Weight521.60 g/mol
Exact Mass521.19
IUPAC Name4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O
InChIInChI=1S/C23H31N5O7S/c1-36-9-8-17(23(34)35)28-21(32)16(6-7-20(30)31)27-22(33)18(26-19(29)11-24)10-13-12-25-15-5-3-2-4-14(13)15/h2-5,12,16-18,25H,6-11,24H2,1H3,(H,26,29)(H,27,33)(H,28,32)(H,30,31)(H,34,35)
InChIKeyDPXFMSLOEFSXCN-UHFFFAOYSA-N
XLogP-0.17
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 5-0.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18491679
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18487081
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18489802
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489814
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22699619
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18237683
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18312582
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455528
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18491439
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 19944289
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18488237
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18747444

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (CID 18491546) is 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O.
What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is DPXFMSLOEFSXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7S/c1-36-9-8-17(23(34)35)28-21(32)16(6-7-20(30)31)27-22(33)18(26-19(29)11-24)10-13-12-25-15-5-3-2-4-14(13)15/h2-5,12,16-18,25H,6-11,24H2,1H3,(H,26,29)(H,27,33)(H,28,32)(H,30,31)(H,34,35).
What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 521.60 g/mol, XLogP of -0.17, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18491546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).