2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

C25H35N5O7 — CID 18236888

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-13(2)10-19(29-22(33)14(3)26)23(34)30-20(11-15-12-27-17-7-5-4-6-16(15)17)24(35)28-18(25(36)37)8-9-21(31)32/h4-7,12-14,18-20,27H,8-11,26H2,1-3H3,(H,28,35)(H,29,33)(H,30,34)(H,31,32)(H,36,37)
InChIKeyCZOUCQSSLYMDCN-UHFFFAOYSA-N
MW517.58 g/mol
LogP0.51
Rot. Bonds14

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18236888) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
PubChem CID18236888
Molecular FormulaC25H35N5O7
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-13(2)10-19(29-22(33)14(3)26)23(34)30-20(11-15-12-27-17-7-5-4-6-16(15)17)24(35)28-18(25(36)37)8-9-21(31)32/h4-7,12-14,18-20,27H,8-11,26H2,1-3H3,(H,28,35)(H,29,33)(H,30,34)(H,31,32)(H,36,37)
InChIKeyCZOUCQSSLYMDCN-UHFFFAOYSA-N
XLogP0.51
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 50.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18239438
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18231659
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22699724
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18239671
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18237683
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18239439
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19944261
4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18234667
5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18239454
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 22704384
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18301436

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 18236888) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The InChIKey is CZOUCQSSLYMDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-13(2)10-19(29-22(33)14(3)26)23(34)30-20(11-15-12-27-17-7-5-4-6-16(15)17)24(35)28-18(25(36)37)8-9-21(31)32/h4-7,12-14,18-20,27H,8-11,26H2,1-3H3,(H,28,35)(H,29,33)(H,30,34)(H,31,32)(H,36,37).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 517.58 g/mol, XLogP of 0.51, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18236888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).