2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

C28H50N10O14S4 — CID 87107579

IUPAC2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O.NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N6O8S2.C12H22N4O6S2/c17-7(1-3-11(19)23)13(25)21-9(2-4-12(20)24)14(26)22-10(16(29)30)6-32-31-5-8(18)15(27)28;1-5(13)9(17)15-6(2)10(18)16-8(12(21)22)4-24-23-3-7(14)11(19)20/h7-10H,1-6,17-18H2,(H2,19,23)(H2,20,24)(H,21,25)(H,22,26)(H,27,28)(H,29,30);5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8?,9-,10-;5-,6-,7?,8-/m00/s1
InChIKeyINBZVNLFDYNGQQ-JMPISYCPSA-N
MW879.03 g/mol
LogP-5.11
Rot. Bonds28

About 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 87107579) has the molecular formula C28H50N10O14S4 and a molecular weight of 879.03 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID87107579
Molecular FormulaC28H50N10O14S4
Molecular Weight879.03 g/mol
Exact Mass878.24
IUPAC Name2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O.NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N6O8S2.C12H22N4O6S2/c17-7(1-3-11(19)23)13(25)21-9(2-4-12(20)24)14(26)22-10(16(29)30)6-32-31-5-8(18)15(27)28;1-5(13)9(17)15-6(2)10(18)16-8(12(21)22)4-24-23-3-7(14)11(19)20/h7-10H,1-6,17-18H2,(H2,19,23)(H2,20,24)(H,21,25)(H,22,26)(H,27,28)(H,29,30);5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8?,9-,10-;5-,6-,7?,8-/m00/s1
InChIKeyINBZVNLFDYNGQQ-JMPISYCPSA-N
XLogP-5.11
TPSA455.86 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.03
LogP ≤ 5-5.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 54316714
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906
5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoic acid
CID 23077146
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18232828
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
2-[[5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18232717
4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18234969
2-[[5-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18479282
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175912035
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18481559

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 87107579) is 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O.NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is INBZVNLFDYNGQQ-JMPISYCPSA-N. The full InChI is InChI=1S/C16H28N6O8S2.C12H22N4O6S2/c17-7(1-3-11(19)23)13(25)21-9(2-4-12(20)24)14(26)22-10(16(29)30)6-32-31-5-8(18)15(27)28;1-5(13)9(17)15-6(2)10(18)16-8(12(21)22)4-24-23-3-7(14)11(19)20/h7-10H,1-6,17-18H2,(H2,19,23)(H2,20,24)(H,21,25)(H,22,26)(H,27,28)(H,29,30);5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8?,9-,10-;5-,6-,7?,8-/m00/s1.
What are the key properties of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 879.03 g/mol, XLogP of -5.11, 28 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid;2-amino-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 87107579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).