(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide

C29H47N11O8 — CID 5493629

IUPAC(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C29H47N11O8/c1-14(2)23(31)29(48)39-19(10-17-11-33-13-35-17)27(46)37-16(4)25(44)34-12-22(42)40-9-5-6-20(40)28(47)38-18(7-8-21(30)41)26(45)36-15(3)24(32)43/h11,13-16,18-20,23H,5-10,12,31H2,1-4H3,(H2,30,41)(H2,32,43)(H,33,35)(H,34,44)(H,36,45)(H,37,46)(H,38,47)(H,39,48)/t15-,16-,18-,19-,20-,23-/m0/s1
InChIKeyVYYQFRYQYIBYLL-NHIYLODBSA-N
MW677.76 g/mol
LogP-4.23
Rot. Bonds18

About (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide (PubChem CID 5493629) has the molecular formula C29H47N11O8 and a molecular weight of 677.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
PubChem CID5493629
Molecular FormulaC29H47N11O8
Molecular Weight677.76 g/mol
Exact Mass677.36
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C29H47N11O8/c1-14(2)23(31)29(48)39-19(10-17-11-33-13-35-17)27(46)37-16(4)25(44)34-12-22(42)40-9-5-6-20(40)28(47)38-18(7-8-21(30)41)26(45)36-15(3)24(32)43/h11,13-16,18-20,23H,5-10,12,31H2,1-4H3,(H2,30,41)(H2,32,43)(H,33,35)(H,34,44)(H,36,45)(H,37,46)(H,38,47)(H,39,48)/t15-,16-,18-,19-,20-,23-/m0/s1
InChIKeyVYYQFRYQYIBYLL-NHIYLODBSA-N
XLogP-4.23
TPSA306.69 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 5-4.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 5493632
(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 175727925
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18490405
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11628563
2-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18498334
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18748446
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18482533
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 101498652
3-amino-4-[2-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252217
4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698342
2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]pentanediamide
CID 78184437
(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 175724545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide (CID 5493629) is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide is CC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?
The InChIKey is VYYQFRYQYIBYLL-NHIYLODBSA-N. The full InChI is InChI=1S/C29H47N11O8/c1-14(2)23(31)29(48)39-19(10-17-11-33-13-35-17)27(46)37-16(4)25(44)34-12-22(42)40-9-5-6-20(40)28(47)38-18(7-8-21(30)41)26(45)36-15(3)24(32)43/h11,13-16,18-20,23H,5-10,12,31H2,1-4H3,(H2,30,41)(H2,32,43)(H,33,35)(H,34,44)(H,36,45)(H,37,46)(H,38,47)(H,39,48)/t15-,16-,18-,19-,20-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide has a molecular weight of 677.76 g/mol, XLogP of -4.23, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 5493629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).