N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide

C26H31N3O7 — CID 73400872

IUPACN-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
SMILESCc1c(OCC(=O)NCC(=O)NC(C(=O)NCCCO)C(C)C)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C26H31N3O7/c1-15(2)23(25(33)27-11-6-12-30)29-21(31)13-28-22(32)14-35-20-10-9-18-17-7-4-5-8-19(17)26(34)36-24(18)16(20)3/h4-5,7-10,15,23,30H,6,11-14H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)
InChIKeyVJMFVAMBBYJZOY-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.39
Rot. Bonds11

About N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide

N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide (PubChem CID 73400872) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
PubChem CID73400872
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
SMILESCc1c(OCC(=O)NCC(=O)NC(C(=O)NCCCO)C(C)C)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C26H31N3O7/c1-15(2)23(25(33)27-11-6-12-30)29-21(31)13-28-22(32)14-35-20-10-9-18-17-7-4-5-8-19(17)26(34)36-24(18)16(20)3/h4-5,7-10,15,23,30H,6,11-14H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)
InChIKeyVJMFVAMBBYJZOY-UHFFFAOYSA-N
XLogP1.39
TPSA146.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4911936
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4973651
3-methyl-N-propan-2-yl-2-[[2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanamide
CID 73256610
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 5140703
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
CID 3674779
3-(2-chloroprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
CID 2062930
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide?
The IUPAC name of N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide (CID 73400872) is N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide is Cc1c(OCC(=O)NCC(=O)NC(C(=O)NCCCO)C(C)C)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide?
The InChIKey is VJMFVAMBBYJZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-15(2)23(25(33)27-11-6-12-30)29-21(31)13-28-22(32)14-35-20-10-9-18-17-7-4-5-8-19(17)26(34)36-24(18)16(20)3/h4-5,7-10,15,23,30H,6,11-14H2,1-3H3,(H,27,33)(H,28,32)(H,29,31).
What are the key properties of N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide?
N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide has a molecular weight of 497.55 g/mol, XLogP of 1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide is sourced from PubChem (CID 73400872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).