N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide

C22H30N6O6 — CID 101014703

IUPACN-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)NCCNC(=O)C(Cc1ccc(O)cc1)N(CCN)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O6/c1-14-12-27(22(34)26-20(14)32)13-19(31)28(10-7-23)18(11-16-3-5-17(30)6-4-16)21(33)25-9-8-24-15(2)29/h3-6,12,18,30H,7-11,13,23H2,1-2H3,(H,24,29)(H,25,33)(H,26,32,34)
InChIKeyVSRDKVDHQNZFBG-UHFFFAOYSA-N
MW474.52 g/mol
LogP-1.80
Rot. Bonds11

About N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide

N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 101014703) has the molecular formula C22H30N6O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide
PubChem CID101014703
Molecular FormulaC22H30N6O6
Molecular Weight474.52 g/mol
Exact Mass474.22
IUPAC NameN-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)NCCNC(=O)C(Cc1ccc(O)cc1)N(CCN)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O6/c1-14-12-27(22(34)26-20(14)32)13-19(31)28(10-7-23)18(11-16-3-5-17(30)6-4-16)21(33)25-9-8-24-15(2)29/h3-6,12,18,30H,7-11,13,23H2,1-2H3,(H,24,29)(H,25,33)(H,26,32,34)
InChIKeyVSRDKVDHQNZFBG-UHFFFAOYSA-N
XLogP-1.80
TPSA179.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
CID 134866197
(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 25034631
methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
CID 134866198
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
(2S)-3-(1-formylindol-3-yl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 102121183
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
CID 70943586
CID 70943586
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate
CID 101061578
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 170899798

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide (CID 101014703) is N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide is CC(=O)NCCNC(=O)C(Cc1ccc(O)cc1)N(CCN)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VSRDKVDHQNZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O6/c1-14-12-27(22(34)26-20(14)32)13-19(31)28(10-7-23)18(11-16-3-5-17(30)6-4-16)21(33)25-9-8-24-15(2)29/h3-6,12,18,30H,7-11,13,23H2,1-2H3,(H,24,29)(H,25,33)(H,26,32,34).
What are the key properties of N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide?
N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 474.52 g/mol, XLogP of -1.80, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 101014703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).