(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C29H48N10O9 — CID 71426703

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C29H48N10O9/c1-7-14(4)23(29(47)48)39-28(46)22(13(2)3)38-27(45)18(8-17-11-32-12-33-17)36-25(43)16(6)35-26(44)19(9-20(31)40)37-24(42)15(5)34-21(41)10-30/h11-16,18-19,22-23H,7-10,30H2,1-6H3,(H2,31,40)(H,32,33)(H,34,41)(H,35,44)(H,36,43)(H,37,42)(H,38,45)(H,39,46)(H,47,48)/t14-,15-,16-,18-,19-,22-,23-/m0/s1
InChIKeyZUVRIYKBZMEPBF-ANRDBWQPSA-N
MW680.76 g/mol
LogP-3.48
Rot. Bonds20

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 71426703) has the molecular formula C29H48N10O9 and a molecular weight of 680.76 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID71426703
Molecular FormulaC29H48N10O9
Molecular Weight680.76 g/mol
Exact Mass680.36
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C29H48N10O9/c1-7-14(4)23(29(47)48)39-28(46)22(13(2)3)38-27(45)18(8-17-11-32-12-33-17)36-25(43)16(6)35-26(44)19(9-20(31)40)37-24(42)15(5)34-21(41)10-30/h11-16,18-19,22-23H,7-10,30H2,1-6H3,(H2,31,40)(H,32,33)(H,34,41)(H,35,44)(H,36,43)(H,37,42)(H,38,45)(H,39,46)(H,47,48)/t14-,15-,16-,18-,19-,22-,23-/m0/s1
InChIKeyZUVRIYKBZMEPBF-ANRDBWQPSA-N
XLogP-3.48
TPSA309.69 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 5-3.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18487955
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22655659
2-[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid;2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22226377
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18495874
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 24784939
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18246676
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18488074
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18488448
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18500374
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18484923
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18257724
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175735347

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 71426703) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CN)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZUVRIYKBZMEPBF-ANRDBWQPSA-N. The full InChI is InChI=1S/C29H48N10O9/c1-7-14(4)23(29(47)48)39-28(46)22(13(2)3)38-27(45)18(8-17-11-32-12-33-17)36-25(43)16(6)35-26(44)19(9-20(31)40)37-24(42)15(5)34-21(41)10-30/h11-16,18-19,22-23H,7-10,30H2,1-6H3,(H2,31,40)(H,32,33)(H,34,41)(H,35,44)(H,36,43)(H,37,42)(H,38,45)(H,39,46)(H,47,48)/t14-,15-,16-,18-,19-,22-,23-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 680.76 g/mol, XLogP of -3.48, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 71426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).