(4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid

C26H39N7O11 — CID 54572007

IUPAC(4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)NCCC(=O)NN(C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CCNC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C26H39N7O11/c27-16(5-9-23(39)40)25(43)29-13-11-18(34)31-33(22(38)12-14-30-26(44)17(28)6-10-24(41)42)21(37)4-2-1-3-15-32-19(35)7-8-20(32)36/h7-8,16-17H,1-6,9-15,27-28H2,(H,29,43)(H,30,44)(H,31,34)(H,39,40)(H,41,42)/t16-,17-/m0/s1
InChIKeyZXYNOQNNSDRTGT-IRXDYDNUSA-N
MW625.64 g/mol
LogP-2.74
Rot. Bonds20

About (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid (PubChem CID 54572007) has the molecular formula C26H39N7O11 and a molecular weight of 625.64 g/mol. Its IUPAC name is (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid
PubChem CID54572007
Molecular FormulaC26H39N7O11
Molecular Weight625.64 g/mol
Exact Mass625.27
IUPAC Name(4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)NCCC(=O)NN(C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CCNC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C26H39N7O11/c27-16(5-9-23(39)40)25(43)29-13-11-18(34)31-33(22(38)12-14-30-26(44)17(28)6-10-24(41)42)21(37)4-2-1-3-15-32-19(35)7-8-20(32)36/h7-8,16-17H,1-6,9-15,27-28H2,(H,29,43)(H,30,44)(H,31,34)(H,39,40)(H,41,42)/t16-,17-/m0/s1
InChIKeyZXYNOQNNSDRTGT-IRXDYDNUSA-N
XLogP-2.74
TPSA288.70 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 5-2.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631
(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 137489718
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide
CID 142928624
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
4-amino-5-(6-hydroxyhexylamino)-5-oxopentanoic acid
CID 107842457
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
4-amino-5-[(4-amino-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64890076

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid (CID 54572007) is (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)NCCC(=O)NN(C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CCNC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid?
The InChIKey is ZXYNOQNNSDRTGT-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H39N7O11/c27-16(5-9-23(39)40)25(43)29-13-11-18(34)31-33(22(38)12-14-30-26(44)17(28)6-10-24(41)42)21(37)4-2-1-3-15-32-19(35)7-8-20(32)36/h7-8,16-17H,1-6,9-15,27-28H2,(H,29,43)(H,30,44)(H,31,34)(H,39,40)(H,41,42)/t16-,17-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid has a molecular weight of 625.64 g/mol, XLogP of -2.74, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[3-[2-[3-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-oxopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54572007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).