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

C27H41N5O6 — CID 18298412

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C27H41N5O6/c1-6-15(4)22(28)26(36)31-21(12-17-13-29-19-10-8-7-9-18(17)19)24(34)30-20(11-14(2)3)25(35)32-23(16(5)33)27(37)38/h7-10,13-16,20-23,29,33H,6,11-12,28H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)(H,37,38)
InChIKeyAGOVCJPZULWOAI-UHFFFAOYSA-N
MW531.65 g/mol
LogP1.05
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18298412) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18298412
Molecular FormulaC27H41N5O6
Molecular Weight531.65 g/mol
Exact Mass531.31
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C27H41N5O6/c1-6-15(4)22(28)26(36)31-21(12-17-13-29-19-10-8-7-9-18(17)19)24(34)30-20(11-14(2)3)25(35)32-23(16(5)33)27(37)38/h7-10,13-16,20-23,29,33H,6,11-12,28H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)(H,37,38)
InChIKeyAGOVCJPZULWOAI-UHFFFAOYSA-N
XLogP1.05
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22701617
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19941065
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18295353
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18295677
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18749449
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19941192
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297733
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18298515
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18745445
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18295717
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253505
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18298246

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 18298412) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is AGOVCJPZULWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-6-15(4)22(28)26(36)31-21(12-17-13-29-19-10-8-7-9-18(17)19)24(34)30-20(11-14(2)3)25(35)32-23(16(5)33)27(37)38/h7-10,13-16,20-23,29,33H,6,11-12,28H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 531.65 g/mol, XLogP of 1.05, 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-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18298412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).