(3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

C22H31N7O10 — CID 139455958

IUPAC(3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H31N7O10/c23-14(30)9-24-16(32)10-25-17(33)11-26-18(34)12-27-22(39)13(8-21(37)38)28-15(31)4-2-1-3-7-29-19(35)5-6-20(29)36/h5-6,13H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,28,31)(H,37,38)/t13-/m0/s1
InChIKeyCCLKPHDGXPAEBC-ZDUSSCGKSA-N
MW553.53 g/mol
LogP-4.62
Rot. Bonds18

About (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

(3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (PubChem CID 139455958) has the molecular formula C22H31N7O10 and a molecular weight of 553.53 g/mol. Its IUPAC name is (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
PubChem CID139455958
Molecular FormulaC22H31N7O10
Molecular Weight553.53 g/mol
Exact Mass553.21
IUPAC Name(3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H31N7O10/c23-14(30)9-24-16(32)10-25-17(33)11-26-18(34)12-27-22(39)13(8-21(37)38)28-15(31)4-2-1-3-7-29-19(35)5-6-20(29)36/h5-6,13H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,28,31)(H,37,38)/t13-/m0/s1
InChIKeyCCLKPHDGXPAEBC-ZDUSSCGKSA-N
XLogP-4.62
TPSA263.27 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 5-4.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (CID 139455958) is (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
The InChIKey is CCLKPHDGXPAEBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H31N7O10/c23-14(30)9-24-16(32)10-25-17(33)11-26-18(34)12-27-22(39)13(8-21(37)38)28-15(31)4-2-1-3-7-29-19(35)5-6-20(29)36/h5-6,13H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,28,31)(H,37,38)/t13-/m0/s1.
What are the key properties of (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?
(3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid has a molecular weight of 553.53 g/mol, XLogP of -4.62, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 139455958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).