(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid

C32H51N7O8 — CID 163073514

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C32H51N7O8/c1-9-17(4)24(38-26(40)18(5)33)30(44)39-25(22-13-11-10-12-14-22)31(45)35-20(7)28(42)37-23(15-16(2)3)29(43)34-19(6)27(41)36-21(8)32(46)47/h10-14,16-21,23-25H,9,15,33H2,1-8H3,(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,40)(H,39,44)(H,46,47)/t17-,18-,19-,20-,21-,23-,24-,25-/m0/s1
InChIKeyNWYPWRQQDSEVJK-JAMZIUPYSA-N
MW661.80 g/mol
LogP-0.15
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 163073514) has the molecular formula C32H51N7O8 and a molecular weight of 661.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID163073514
Molecular FormulaC32H51N7O8
Molecular Weight661.80 g/mol
Exact Mass661.38
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C32H51N7O8/c1-9-17(4)24(38-26(40)18(5)33)30(44)39-25(22-13-11-10-12-14-22)31(45)35-20(7)28(42)37-23(15-16(2)3)29(43)34-19(6)27(41)36-21(8)32(46)47/h10-14,16-21,23-25H,9,15,33H2,1-8H3,(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,40)(H,39,44)(H,46,47)/t17-,18-,19-,20-,21-,23-,24-,25-/m0/s1
InChIKeyNWYPWRQQDSEVJK-JAMZIUPYSA-N
XLogP-0.15
TPSA237.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 5-0.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 71419988
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 25268061
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250675
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18236358
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11387928
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18480557
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-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18236523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid (CID 163073514) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is NWYPWRQQDSEVJK-JAMZIUPYSA-N. The full InChI is InChI=1S/C32H51N7O8/c1-9-17(4)24(38-26(40)18(5)33)30(44)39-25(22-13-11-10-12-14-22)31(45)35-20(7)28(42)37-23(15-16(2)3)29(43)34-19(6)27(41)36-21(8)32(46)47/h10-14,16-21,23-25H,9,15,33H2,1-8H3,(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,40)(H,39,44)(H,46,47)/t17-,18-,19-,20-,21-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 661.80 g/mol, XLogP of -0.15, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 163073514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).