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

C27H40N6O6 — CID 18704432

IUPAC2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C27H40N6O6/c1-15(2)9-19(28)25(37)30-13-23(34)32-21(10-16(3)4)27(39)33-22(26(38)31-14-24(35)36)11-17-12-29-20-8-6-5-7-18(17)20/h5-8,12,15-16,19,21-22,29H,9-11,13-14,28H2,1-4H3,(H,30,37)(H,31,38)(H,32,34)(H,33,39)(H,35,36)
InChIKeyKJOLNLBPOORJEK-UHFFFAOYSA-N
MW544.65 g/mol
LogP0.42
Rot. Bonds15

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

2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 18704432) has the molecular formula C27H40N6O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
PubChem CID18704432
Molecular FormulaC27H40N6O6
Molecular Weight544.65 g/mol
Exact Mass544.30
IUPAC Name2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C27H40N6O6/c1-15(2)9-19(28)25(37)30-13-23(34)32-21(10-16(3)4)27(39)33-22(26(38)31-14-24(35)36)11-17-12-29-20-8-6-5-7-18(17)20/h5-8,12,15-16,19,21-22,29H,9-11,13-14,28H2,1-4H3,(H,30,37)(H,31,38)(H,32,34)(H,33,39)(H,35,36)
InChIKeyKJOLNLBPOORJEK-UHFFFAOYSA-N
XLogP0.42
TPSA195.51 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 50.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19946382
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22705574
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 22659065
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19945191
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetic acid
CID 175767311
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 22705559
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18258821
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22655221
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18301518
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 18301272
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19946107
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22705283

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 18704432) is 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is CC(C)CC(N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The InChIKey is KJOLNLBPOORJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6/c1-15(2)9-19(28)25(37)30-13-23(34)32-21(10-16(3)4)27(39)33-22(26(38)31-14-24(35)36)11-17-12-29-20-8-6-5-7-18(17)20/h5-8,12,15-16,19,21-22,29H,9-11,13-14,28H2,1-4H3,(H,30,37)(H,31,38)(H,32,34)(H,33,39)(H,35,36).
What are the key properties of 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 544.65 g/mol, XLogP of 0.42, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18704432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).