(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C24H28N6O7 — CID 122373896

IUPAC(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C24H28N6O7/c1-3-30(4-2)16-6-5-14-7-17(24(36)37-19(14)9-16)22(33)27-11-20(31)26-12-21(32)29-18(23(34)35)8-15-10-25-13-28-15/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,27,33)(H,29,32)(H,34,35)/t18-/m0/s1
InChIKeySFLXYUGLSSHDQO-SFHVURJKSA-N
MW512.52 g/mol
LogP0.02
Rot. Bonds12

About (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 122373896) has the molecular formula C24H28N6O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID122373896
Molecular FormulaC24H28N6O7
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Name(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C24H28N6O7/c1-3-30(4-2)16-6-5-14-7-17(24(36)37-19(14)9-16)22(33)27-11-20(31)26-12-21(32)29-18(23(34)35)8-15-10-25-13-28-15/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,27,33)(H,29,32)(H,34,35)/t18-/m0/s1
InChIKeySFLXYUGLSSHDQO-SFHVURJKSA-N
XLogP0.02
TPSA186.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 175700106
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175723616
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
CID 87184011
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 122373896) is (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCN(CC)c1ccc2cc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c(=O)oc2c1.
What is the InChIKey of (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SFLXYUGLSSHDQO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N6O7/c1-3-30(4-2)16-6-5-14-7-17(24(36)37-19(14)9-16)22(33)27-11-20(31)26-12-21(32)29-18(23(34)35)8-15-10-25-13-28-15/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,27,33)(H,29,32)(H,34,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 512.52 g/mol, XLogP of 0.02, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 122373896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).