(3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid

C22H33N7O10 — CID 139456054

IUPAC(3R)-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)-1-hydroxyhexyl]amino]-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/C22H33N7O10/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/h5-6,13,15,28,31H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,37,38)/t13-,15?/m1/s1
InChIKeyKHPYOMNSBYODBP-AFYYWNPRSA-N
MW555.55 g/mol
LogP-4.83
Rot. Bonds19

About (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid

(3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid (PubChem CID 139456054) has the molecular formula C22H33N7O10 and a molecular weight of 555.55 g/mol. Its IUPAC name is (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid
PubChem CID139456054
Molecular FormulaC22H33N7O10
Molecular Weight555.55 g/mol
Exact Mass555.23
IUPAC Name(3R)-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)-1-hydroxyhexyl]amino]-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/C22H33N7O10/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/h5-6,13,15,28,31H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,37,38)/t13-,15?/m1/s1
InChIKeyKHPYOMNSBYODBP-AFYYWNPRSA-N
XLogP-4.83
TPSA266.43 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 5-4.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid (CID 139456054) is (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-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)-1-hydroxyhexyl]amino]-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 (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid?
The InChIKey is KHPYOMNSBYODBP-AFYYWNPRSA-N. The full InChI is InChI=1S/C22H33N7O10/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/h5-6,13,15,28,31H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,37,38)/t13-,15?/m1/s1.
What are the key properties of (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid?
(3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid has a molecular weight of 555.55 g/mol, XLogP of -4.83, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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)-1-hydroxyhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139456054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).