(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid

C36H67N5O9 — CID 10556776

IUPAC(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
SMILESCCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@H](C)CC)C(C)(C)O)C(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C36H67N5O9/c1-16-22(9)25(37)32(44)39(13)26(20(5)6)30(42)38-24(18-19(3)4)31(43)41(15)29(36(11,12)49)35(48)50-28(23(10)17-2)33(45)40(14)27(21(7)8)34(46)47/h19-29,49H,16-18,37H2,1-15H3,(H,38,42)(H,46,47)/t22-,23?,24+,25+,26+,27+,28-,29-/m1/s1
InChIKeyAAONMLIFNDYIPZ-WDFGVYOSSA-N
MW713.96 g/mol
LogP2.50
Rot. Bonds20

About (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 10556776) has the molecular formula C36H67N5O9 and a molecular weight of 713.96 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
PubChem CID10556776
Molecular FormulaC36H67N5O9
Molecular Weight713.96 g/mol
Exact Mass713.49
IUPAC Name(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
SMILESCCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@H](C)CC)C(C)(C)O)C(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C36H67N5O9/c1-16-22(9)25(37)32(44)39(13)26(20(5)6)30(42)38-24(18-19(3)4)31(43)41(15)29(36(11,12)49)35(48)50-28(23(10)17-2)33(45)40(14)27(21(7)8)34(46)47/h19-29,49H,16-18,37H2,1-15H3,(H,38,42)(H,46,47)/t22-,23?,24+,25+,26+,27+,28-,29-/m1/s1
InChIKeyAAONMLIFNDYIPZ-WDFGVYOSSA-N
XLogP2.50
TPSA199.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.96
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
CID 10796273
(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 54488512
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10558384
benzyl (2R,3R)-2-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
CID 10950676
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 118060725
(2R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]oxy-3-methylbutanoic acid
CID 101381175
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18295601
(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 119363456
(2S)-2-amino-N,3-dimethyl-N-pentan-2-ylpentanamide
CID 61173173
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,4-trimethylpentanamide
CID 103928611
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18502292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid (CID 10556776) is (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid is CCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@H](C)CC)C(C)(C)O)C(=O)N(C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is AAONMLIFNDYIPZ-WDFGVYOSSA-N. The full InChI is InChI=1S/C36H67N5O9/c1-16-22(9)25(37)32(44)39(13)26(20(5)6)30(42)38-24(18-19(3)4)31(43)41(15)29(36(11,12)49)35(48)50-28(23(10)17-2)33(45)40(14)27(21(7)8)34(46)47/h19-29,49H,16-18,37H2,1-15H3,(H,38,42)(H,46,47)/t22-,23?,24+,25+,26+,27+,28-,29-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 713.96 g/mol, XLogP of 2.50, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10556776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).