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

C29H45N5O5 — CID 19945849

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)CC)C(=O)O
InChIInChI=1S/C29H45N5O5/c1-7-17(5)24(33-26(35)21(30)14-19-15-31-22-12-10-9-11-20(19)22)28(37)32-23(13-16(3)4)27(36)34-25(29(38)39)18(6)8-2/h9-12,15-18,21,23-25,31H,7-8,13-14,30H2,1-6H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)
InChIKeyKEWPDDLVVGIWPV-UHFFFAOYSA-N
MW543.71 g/mol
LogP2.71
Rot. Bonds15

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 19945849) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID19945849
Molecular FormulaC29H45N5O5
Molecular Weight543.71 g/mol
Exact Mass543.34
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)CC)C(=O)O
InChIInChI=1S/C29H45N5O5/c1-7-17(5)24(33-26(35)21(30)14-19-15-31-22-12-10-9-11-20(19)22)28(37)32-23(13-16(3)4)27(36)34-25(29(38)39)18(6)8-2/h9-12,15-18,21,23-25,31H,7-8,13-14,30H2,1-6H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)
InChIKeyKEWPDDLVVGIWPV-UHFFFAOYSA-N
XLogP2.71
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19946219
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 19945949
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 145458513
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19945853
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19949020
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 19945770
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250314
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19945955
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 19949130
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 19945771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid (CID 19945849) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)CC)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is KEWPDDLVVGIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O5/c1-7-17(5)24(33-26(35)21(30)14-19-15-31-22-12-10-9-11-20(19)22)28(37)32-23(13-16(3)4)27(36)34-25(29(38)39)18(6)8-2/h9-12,15-18,21,23-25,31H,7-8,13-14,30H2,1-6H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 543.71 g/mol, XLogP of 2.71, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19945849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).