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

C27H41N5O6 — CID 19941065

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

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 19941065) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID19941065
Molecular FormulaC27H41N5O6
Molecular Weight531.65 g/mol
Exact Mass531.31
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C27H41N5O6/c1-6-15(4)23(27(37)38)32-25(35)20(11-14(2)3)30-24(34)21(31-26(36)22(28)16(5)33)12-17-13-29-19-10-8-7-9-18(17)19/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)
InChIKeyNRCJRVNRKSNZRI-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-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18745445
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19942001
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18298412
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18746244
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18749049
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]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18747441
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-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18749047
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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18239674
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19942002

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid (CID 19941065) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is NRCJRVNRKSNZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-6-15(4)23(27(37)38)32-25(35)20(11-14(2)3)30-24(34)21(31-26(36)22(28)16(5)33)12-17-13-29-19-10-8-7-9-18(17)19/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-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic 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-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19941065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).