N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide

C23H25N5O6 — CID 141465061

IUPACN-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide
SMILESCC(C)[C@H](NC(=O)CCNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)c1ccnc(CN)n1
InChIInChI=1S/C23H25N5O6/c1-12(2)20(21(31)16-5-7-25-18(11-24)27-16)28-19(30)6-8-26-22(32)15-9-13-3-4-14(29)10-17(13)34-23(15)33/h3-5,7,9-10,12,20,29H,6,8,11,24H2,1-2H3,(H,26,32)(H,28,30)/t20-/m0/s1
InChIKeyCJLLHVNGEFGLTK-FQEVSTJZSA-N
MW467.48 g/mol
LogP0.89
Rot. Bonds9

About N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide

N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 141465061) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide
PubChem CID141465061
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC NameN-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide
SMILESCC(C)[C@H](NC(=O)CCNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)c1ccnc(CN)n1
InChIInChI=1S/C23H25N5O6/c1-12(2)20(21(31)16-5-7-25-18(11-24)27-16)28-19(30)6-8-26-22(32)15-9-13-3-4-14(29)10-17(13)34-23(15)33/h3-5,7,9-10,12,20,29H,6,8,11,24H2,1-2H3,(H,26,32)(H,28,30)/t20-/m0/s1
InChIKeyCJLLHVNGEFGLTK-FQEVSTJZSA-N
XLogP0.89
TPSA177.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-N-[(3S)-3-(methylamino)-4-oxopentyl]-2-oxochromene-3-carboxamide
CID 146244908
N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide
CID 145271180
3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide
CID 161031650
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
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7-hydroxy-2-oxo-N-[1-[(2,3,4,5,6-pentafluorobenzoyl)amino]ethyl]chromene-3-carboxamide
CID 19074029
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
CID 135121493
N-[3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2-oxochromene-3-carboxamide
CID 167424707
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
3-(2-bromoacetyl)-7-hydroxychromen-2-one
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide (CID 141465061) is N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide is CC(C)[C@H](NC(=O)CCNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)c1ccnc(CN)n1.
What is the InChIKey of N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is CJLLHVNGEFGLTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-12(2)20(21(31)16-5-7-25-18(11-24)27-16)28-19(30)6-8-26-22(32)15-9-13-3-4-14(29)10-17(13)34-23(15)33/h3-5,7,9-10,12,20,29H,6,8,11,24H2,1-2H3,(H,26,32)(H,28,30)/t20-/m0/s1.
What are the key properties of N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide?
N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-1-[2-(aminomethyl)pyrimidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-7-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 141465061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).